Mrv0541 05061309292D          

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    5.5637    3.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030608

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O8/c1-32(2)15-17-37(31(42)45-30-29(41)28(40)27(39)23(20-38)44-30)18-16-35(6)21(22(37)19-32)9-10-25-34(5)13-12-26(43-8)33(3,4)24(34)11-14-36(25,35)7/h9,22-30,38-41H,10-20H2,1-8H3

> <INCHI_KEY>
RMYQUHMJDCWPQR-UHFFFAOYSA-N

> <FORMULA>
C37H60O8

> <MOLECULAR_WEIGHT>
632.8675

> <EXACT_MASS>
632.428818896

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
71.97490571665078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
4.969891843666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194594801649718

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196142393722758

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093680175836

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
170.80689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
28-Glucopyranosyl-3-methyloleanolic acid

> <CAS>
51996-63-5

$$$$