Mrv0541 02241208502D          

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   -3.2223   -1.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9841    1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029842

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17-20,25,32-33,36H,8-13H2,1-7H3,(H,37,38)

> <INCHI_KEY>
BPJPBLZKOVIJQD-UHFFFAOYSA-N

> <FORMULA>
C30H44O8

> <MOLECULAR_WEIGHT>
532.6656

> <EXACT_MASS>
532.303618384

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.83995137649848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-4-oxo-6-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.5882234436666662

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.894108868541537

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.161467889512429

> <JCHEM_PKA_STRONGEST_BASIC>
-0.807009706311624

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
140.26750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-oxo-6-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ganoderic acid G

> <CAS>
98665-22-6

$$$$