Mrv0541 02241209572D          

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M  END
> <DATABASE_ID>
CHEM029411

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C(O)CCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O5/c1-19(2)25(34)11-9-21(28(35)36)22-13-17-32(8)24-10-12-26-29(4,5)27(37-20(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h21-22,25-27,34H,1,9-18H2,2-8H3,(H,35,36)

> <INCHI_KEY>
IPHISYDAYNYHSC-UHFFFAOYSA-N

> <FORMULA>
C32H50O5

> <MOLECULAR_WEIGHT>
514.7364

> <EXACT_MASS>
514.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
60.83457468283277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-5-hydroxy-6-methylhept-6-enoic acid

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
5.910645951666667

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.066655374404505

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.749930415540577

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4574439915086979

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
145.83050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-5-hydroxy-6-methylhept-6-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tsugaric acid C

> <CAS>
267649-96-7

$$$$