Mrv0541 02241211202D          

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M  END
> <DATABASE_ID>
HMDB0031675

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C=C2C3C(C)C(C)CCC3(CCC2(C)C2(C)CCC3C(C)(C)C(CCC3(C)C12)OC(C)=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O5/c1-20-11-16-34(29(36)38-10)18-17-32(7)23(27(34)21(20)2)19-24(37-9)28-31(6)14-13-26(39-22(3)35)30(4,5)25(31)12-15-33(28,32)8/h19-21,24-28H,11-18H2,1-10H3

> <INCHI_KEY>
URPWCDDDSKJTOF-UHFFFAOYSA-N

> <FORMULA>
C34H54O5

> <MOLECULAR_WEIGHT>
542.7896

> <EXACT_MASS>
542.397124838

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
64.26198804573892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-(acetyloxy)-13-methoxy-1,2,6a,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>
6.41

> <JCHEM_LOGP>
6.6590940426666645

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1512537735471255

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
153.80829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-(acetyloxy)-13-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0031675

> <GENERIC_NAME>
3beta-Acetoxy-11alpha-methoxy-12-ursen-28-oic acid

$$$$