Mrv0541 05061311182D          

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    1.0274    3.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    3.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032970

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(=C/CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O7/c1-16(25(35)36)9-8-11-29(6,37)20-14-22(34)30(7)24-17(31)13-19-26(2,3)21(33)10-12-27(19,4)23(24)18(32)15-28(20,30)5/h9,19-21,33,37H,8,10-15H2,1-7H3,(H,35,36)/b16-9+

> <INCHI_KEY>
FELIGGHUKPABHF-CXUHLZMHSA-N

> <FORMULA>
C30H42O7

> <MOLECULAR_WEIGHT>
514.6503

> <EXACT_MASS>
514.293053698

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
56.92084480768408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-hydroxy-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.5813078109999994

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.742319097929517

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4983927329802675

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785779355795218

> <JCHEM_POLAR_SURFACE_AREA>
128.97

> <JCHEM_REFRACTIVITY>
140.02359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-hydroxy-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[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 V1

> <CAS>
150033-91-3

$$$$