21637810
  -OEChem-04232403062D

 83 89  0     1  0  0  0  0  0999 V2000
    7.7650    1.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9036    2.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    5.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    6.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968    1.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0288    0.6278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9168    2.1659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7609    0.6211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0208    2.6971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0250   -0.3722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8891   -0.8755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7570   -0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168    2.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925    2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    3.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2815    3.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9011   -1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010   -1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5913    4.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    4.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9528    5.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -5.4414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.9414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -4.9414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633    0.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    0.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268   -1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668   -0.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3680   -0.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    1.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    0.5537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063    2.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0521    2.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2326    3.1564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801    4.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733    3.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598    4.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -0.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   -0.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169   -2.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107   -1.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    3.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.5233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729    0.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251    0.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    2.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914   -1.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -2.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386   -2.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033    4.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    3.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818    5.6787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.9783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -6.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -7.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 13  1  0  0  0  0
 12  2  1  1  0  0  0
  2 64  1  0  0  0  0
 28  3  1  1  0  0  0
 32  3  1  1  0  0  0
  4 30  1  0  0  0  0
  4 33  1  0  0  0  0
  5 32  1  0  0  0  0
  5 36  1  0  0  0  0
  6 33  2  0  0  0  0
 34  7  1  1  0  0  0
  7 76  1  0  0  0  0
 35  8  1  6  0  0  0
  8 39  1  0  0  0  0
 37  9  1  1  0  0  0
  9 80  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 40  1  6  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  6  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  1  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 26  1  1  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  1  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 28  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 33  1  0  0  0  0
 31 70  1  0  0  0  0
 32 34  1  0  0  0  0
 32 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 72  1  0  0  0  0
 35 37  1  0  0  0  0
 35 73  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21637810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEgAAAYIAAAA0YMEABIAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAiDSCAAAAAAgAAAACAAAAEgRFAIAIQAiUAAFgAAPIQPA4PwPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-7-[[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(1<I>R</I>,3<I>S</I>,5<I>S</I>,7<I>S</I>,10<I>S</I>,11<I>R</I>,14<I>R</I>,15<I>R</I>,18<I>R</I>)-7-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0<SUP>1,3</SUP>.0<SUP>5,10</SUP>.0<SUP>14,18</SUP>]octadecan-15-yl]-2<I>H</I>-furan-5-one

> <PUBCHEM_IUPAC_NAME>
3-[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-7-[(2R,3S,4R,5S,6S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxidanyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H44O9/c1-15-23(32)25(35-4)24(33)26(37-15)38-18-5-8-27(2)17(12-18)13-21-30(39-21)20(27)7-9-28(3)19(6-10-29(28,30)34)16-11-22(31)36-14-16/h11,15,17-21,23-26,32-34H,5-10,12-14H2,1-4H3/t15-,17-,18-,19+,20+,21-,23-,24-,25+,26-,27-,28+,29+,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LVGNJQMAMYJAIL-FWMNQDIBSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
548.29853298

> <PUBCHEM_MOLECULAR_FORMULA>
C30H44O9

> <PUBCHEM_MOLECULAR_WEIGHT>
548.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C46C(O6)CC3C2)O)C7=CC(=O)OC7)C)C)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@]46[C@@H](O6)C[C@@H]3C2)O)C7=CC(=O)OC7)C)C)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.29853298

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  1  5
11  40  6
13  41  6
14  25  5
15  26  5
16  42  5
12  2  5
21  29  5
28  3  5
32  3  5
36  38  6
34  7  5
35  8  6
37  9  5

$$$$
