Mrv0541 02241211152D          

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    0.3698    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3426    0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029820

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,22-24,31-32H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+

> <INCHI_KEY>
QHLHTTNIUVMWRY-VXLYETTFSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
57.08885027549815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.667554053000002

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.55372930235658

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.812294621977863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4770141605198971

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
137.77739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ganoderic acid U

> <CAS>
86377-51-7

$$$$