163358503
  -OEChem-04292400302D

 57 60  0     1  0  0  0  0  0999 V2000
    6.0010   -2.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963    0.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010    2.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    3.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356    3.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.8080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.8080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -3.8080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.8080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8058    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357    3.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1150   -0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727    0.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210   -1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -0.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -0.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    2.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3110    1.5509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8339    5.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126    5.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    6.1537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    5.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
 13  1  1  1  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
 14  4  1  6  0  0  0
  4 48  1  0  0  0  0
 15  5  1  1  0  0  0
  5 50  1  0  0  0  0
 16  6  1  6  0  0  0
  6 51  1  0  0  0  0
  7 23  1  0  0  0  0
  7 52  1  0  0  0  0
  8 24  1  0  0  0  0
  8 53  1  0  0  0  0
  9 27  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  6  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  1  1  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163358503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
723

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0QIAAAAAAAEiBAAAAGgAACAAADFSwmAMyDoAABgCIAqBSAAACCAAkIAAAiAEGCMgdNzaGNRqieWCl4BUPuQfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-4-hydroxy-7-methyl-2-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-4-hydroxy-7-methyl-2-[2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]propan-2-yl]-2,3-dihydrofuro[3,2-g][1]benzopyran-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-4-hydroxy-7-methyl-2-[2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_NAME>
(2S)-4-hydroxy-7-methyl-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxypropan-2-yl]-7-methyl-4-oxidanyl-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-4-hydroxy-7-methyl-2-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(29-11)21(2,3)31-20-19(27)18(26)17(25)13(7-22)30-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14+,17-,18+,19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KHWKLNXMSVVKCH-JJDILSOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
438.15259702

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26O10

> <PUBCHEM_MOLECULAR_WEIGHT>
438.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.15259702

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
13  1  5
12  32  6
17  23  5
19  22  8
19  24  8
22  25  8
24  26  8
25  27  8
26  27  8
26  28  8
28  29  8
29  30  8
14  4  6
15  5  5
16  6  6
9  27  8
9  30  8

$$$$
