Mrv0541 05061312242D          

 46 51  0  0  0  0            999 V2000
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    1.2265   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5120   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6554    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5120    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0844    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3699    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -2.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -3.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3459   -0.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    0.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0844   -0.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3699    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    3.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034266

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O10/c1-31(2)11-13-36(30(43)44)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(33(4,18-38)23(32)9-10-35(24,34)6)46-29-27(42)26(41)25(40)22(17-37)45-29/h7,18,20-29,37,39-42H,8-17H2,1-6H3,(H,43,44)

> <INCHI_KEY>
UMZJDWXXVAQSPZ-UHFFFAOYSA-N

> <FORMULA>
C36H56O10

> <MOLECULAR_WEIGHT>
648.8238

> <EXACT_MASS>
648.387348012

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
71.92881880923505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.7821705273333346

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.205350166986122

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259178200061

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835572741246

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
168.1911

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2a-Hydroxygypsogenin 3-O-b-D-glucoside

$$$$