74539951
  -OEChem-04282423272D

105110  0     1  0  0  0  0  0999 V2000
    4.2690    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    5.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    5.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    5.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0632    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -5.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0632    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  1  0  0  0
 32  1  1  6  0  0  0
 27  2  1  1  0  0  0
 36  2  1  6  0  0  0
 33  3  1  1  0  0  0
 34  3  1  6  0  0  0
  4 32  1  0  0  0  0
  4 42  1  0  0  0  0
  5 34  1  0  0  0  0
  5 41  1  0  0  0  0
  6 36  1  0  0  0  0
  6 45  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 39  8  1  1  0  0  0
 47  8  1  1  0  0  0
 43  9  1  6  0  0  0
 46  9  1  1  0  0  0
 28 10  1  6  0  0  0
 10 89  1  0  0  0  0
 29 11  1  6  0  0  0
 11 90  1  0  0  0  0
 30 12  1  1  0  0  0
 12 91  1  0  0  0  0
 31 13  1  1  0  0  0
 13 92  1  0  0  0  0
 35 14  1  6  0  0  0
 14 96  1  0  0  0  0
 37 15  1  1  0  0  0
 15 97  1  0  0  0  0
 38 16  1  6  0  0  0
 16 98  1  0  0  0  0
 17 47  1  0  0  0  0
 17 55  1  0  0  0  0
 40 18  1  1  0  0  0
 18 99  1  0  0  0  0
 19 52  1  0  0  0  0
 19 54  1  0  0  0  0
 48 20  1  6  0  0  0
 20100  1  0  0  0  0
 49 21  1  6  0  0  0
 21101  1  0  0  0  0
 50 22  1  1  0  0  0
 22102  1  0  0  0  0
 51 23  1  1  0  0  0
 23103  1  0  0  0  0
 53 24  1  6  0  0  0
 24104  1  0  0  0  0
 25 54  1  0  0  0  0
 25105  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 27 57  1  0  0  0  0
 28 31  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 34  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 35  1  0  0  0  0
 33 44  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 40  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  0  0  0  0
 36 66  1  0  0  0  0
 37 38  1  0  0  0  0
 37 67  1  0  0  0  0
 38 39  1  0  0  0  0
 38 68  1  0  0  0  0
 39 45  1  0  0  0  0
 39 69  1  0  0  0  0
 40 43  1  0  0  0  0
 40 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
 43 75  1  0  0  0  0
 44 76  1  0  0  0  0
 44 77  1  0  0  0  0
 45 78  1  0  0  0  0
 45 79  1  0  0  0  0
 46 48  1  0  0  0  0
 46 52  1  0  0  0  0
 46 80  1  0  0  0  0
 47 49  1  0  0  0  0
 47 81  1  0  0  0  0
 48 51  1  0  0  0  0
 48 82  1  0  0  0  0
 49 50  1  0  0  0  0
 49 83  1  0  0  0  0
 50 53  1  0  0  0  0
 50 84  1  0  0  0  0
 51 54  1  0  0  0  0
 51 85  1  0  0  0  0
 52 86  1  0  0  0  0
 52 87  1  0  0  0  0
 53 55  1  0  0  0  0
 53 88  1  0  0  0  0
 54 93  1  0  0  0  0
 55 94  1  0  0  0  0
 55 95  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74539951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
25

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEiQAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAADAIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxytetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5R)-2-[[(3R,4R,5R,6S)-6-[[(3R,4R,5R,6S)-6-[[(3R,4R,5R,6S)-6-[[(3R,4R,5R,6S)-4,5-dihydroxy-6-[[(3R,4R,5R)-4,5,6-trihydroxy-3-oxanyl]oxy]-3-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl]oxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-[(3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-6-[(3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-6-[(3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-6-[(3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-4,5-dihydroxy-6-[(3<I>R</I>,4<I>R</I>,5<I>R</I>)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-bis(oxidanyl)-6-[(3R,4R,5R)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxyoxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxytetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O25/c31-7-1-46-26(20(39)13(7)32)52-9-3-48-28(22(41)15(9)34)54-11-5-50-30(24(43)17(11)36)55-12-6-49-29(23(42)18(12)37)53-10-4-47-27(21(40)16(10)35)51-8-2-45-25(44)19(38)14(8)33/h7-44H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-,25?,26+,27+,28+,29+,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FTTUBRHJNAGMKL-HWHAXOAESA-N

> <PUBCHEM_XLOGP3_AA>
-10.2

> <PUBCHEM_EXACT_MASS>
810.26411708

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O25

> <PUBCHEM_MOLECULAR_WEIGHT>
810.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)OC2COC(C(C2O)O)OC3COC(C(C3O)O)OC4COC(C(C4O)O)OC5COC(C(C5O)O)OC6COC(C(C6O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O[C@@H]5CO[C@H]([C@@H]([C@H]5O)O)O[C@@H]6COC([C@@H]([C@H]6O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
385

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
810.26411708

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
23

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
32  1  6
28  10  6
29  11  6
30  12  5
31  13  5
35  14  6
37  15  5
38  16  6
40  18  5
27  2  5
36  2  6
48  20  6
49  21  6
50  22  5
51  23  5
53  24  6
54  25  3
33  3  5
34  3  6
39  8  5
47  8  5
43  9  6
46  9  5

$$$$
