73197217
  -OEChem-04292400402D

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   11.7640    2.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4104    2.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    4.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3424    5.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6781    3.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4037   -3.3966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1642    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 24  1  0  0  0  0
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 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
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 16 25  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
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 21 55  1  0  0  0  0
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 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
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 24 30  1  0  0  0  0
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 25 28  1  0  0  0  0
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 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 31  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 88  1  0  0  0  0
 37 38  1  0  0  0  0
 37 89  1  0  0  0  0
 38 40  1  0  0  0  0
 38 90  1  0  0  0  0
 39 40  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 40 93  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73197217

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
870

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDAAAAAGgAACAAADxSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHA4PwPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-isopropyl-4-(3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-methyl-6-(3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-methyl-6-(3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
2-[2-methyl-6-(3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[6-[10,13-dimethyl-3,6,15-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptan-3-yl]oxyoxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-isopropyl-4-(3,6,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H56O8/c1-16(2)26(40-30-29(38)28(37)25(36)15-39-30)7-6-17(3)21-14-24(35)27-19-13-23(34)22-12-18(33)8-10-31(22,4)20(19)9-11-32(21,27)5/h16-30,33-38H,6-15H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
WRGWWNXPGRAMSC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
568.39751874

> <PUBCHEM_MOLECULAR_FORMULA>
C32H56O8

> <PUBCHEM_MOLECULAR_WEIGHT>
568.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)O)OC5C(C(C(CO5)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(CCC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)O)OC5C(C(C(CO5)O)O)O

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
568.39751874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
16

> <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>
18  1  3
10  23  3
11  19  3
12  17  3
13  26  3
14  20  3
16  25  3
21  2  3
24  30  3
28  3  3
32  31  3
36  4  3
37  6  3
38  7  3
40  8  3
9  18  3

$$$$
