Mrv0541 05061308002D          

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M  END
> <DATABASE_ID>
CHEM028713

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(C(O)CC3(C)CCC12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-25(2)20-8-11-30(7)23(27(20,4)10-9-21(25)32)19(31)14-17-18-15-28(5,24(34)35)22(33)16-26(18,3)12-13-29(17,30)6/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)

> <INCHI_KEY>
HFTWTHSIMCSLFQ-UHFFFAOYSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.6832

> <EXACT_MASS>
486.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.211453030635745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.8005169693333345

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.707853975224257

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.318733432733815

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351077734896765

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
135.78399999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glabric acid

> <CAS>
22327-86-2

$$$$