Mrv0541 05061306442D          

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M  END
> <DATABASE_ID>
CHEM027152

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(38)35(22,28)19-36/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-

> <INCHI_KEY>
UBLRZFCEDOUFPK-JMIUGGIZSA-N

> <FORMULA>
C35H56O6

> <MOLECULAR_WEIGHT>
572.8155

> <EXACT_MASS>
572.407689524

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
66.82111001901774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,10-trihydroxy-4a-(hydroxymethyl)-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-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
4.954688631333332

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.441696917635035

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.63027163336671

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351214649564594

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
161.75030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
22-Angeloylbarringtogenol C

> <CAS>
200492-43-9

$$$$