Mrv0541 02241219382D          

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M  END
> <DATABASE_ID>
CHEM033820

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O7/c1-24-15-20-39(33(43)44)22-21-36(4)27(32(39)38(24,6)45)12-13-29-34(2)18-17-30(35(3,23-40)28(34)16-19-37(29,36)5)46-31(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,24,28-30,32,40-41,45H,13,15-23H2,1-6H3,(H,43,44)/b14-9+

> <INCHI_KEY>
WSWPNGAODCKAHB-NTEUORMPSA-N

> <FORMULA>
C39H54O7

> <MOLECULAR_WEIGHT>
634.8419

> <EXACT_MASS>
634.386954082

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
72.38758339925988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-9-(hydroxymethyl)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,12a-hexamethyl-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>
6.34

> <JCHEM_LOGP>
6.794106154333333

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398617027448584

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643409745929357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7861325514172126

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
178.62640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-trans-p-Coumaroylrotundic acid

> <CAS>
144624-03-3

$$$$