Mrv0541 05061306522D          

 38 41  0  0  0  0            999 V2000
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    4.0454    3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4289   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    1.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1231    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9388    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027298

> <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)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O8/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/h14-15,17,19H,8-13H2,1-7H3,(H,37,38)

> <INCHI_KEY>
AKWNYHCILPEENZ-UHFFFAOYSA-N

> <FORMULA>
C30H38O8

> <MOLECULAR_WEIGHT>
526.6179

> <EXACT_MASS>
526.256668192

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.49413376178098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.787022682333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.66120534553129

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.126220832943445

> <JCHEM_PKA_STRONGEST_BASIC>
-6.988513446583705

> <JCHEM_POLAR_SURFACE_AREA>
139.71999999999997

> <JCHEM_REFRACTIVITY>
138.08149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ganosporeric acid A

> <CAS>
135357-25-4

$$$$