Mrv0541 05061307592D          

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    3.2664   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028666

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

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

> <INCHI_KEY>
NSIBODJHRJTEFG-UHFFFAOYSA-N

> <FORMULA>
C36H56O10

> <MOLECULAR_WEIGHT>
648.8238

> <EXACT_MASS>
648.387348012

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
72.79448010065705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-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>
3.52

> <JCHEM_LOGP>
3.511148227999999

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.245548836407481

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.520674857438152

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785723758010718

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
168.33630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-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>
Phytolaccoside A

> <CAS>
65608-00-6

$$$$