Mrv0541 02241217392D          

 23 27  0  0  0  0            999 V2000
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   -0.3459   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6132   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    0.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  9 23  1  0  0  0  0
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 11 15  1  0  0  0  0
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 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028982

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)

> <INCHI_KEY>
MHVYWTXXZIFXDT-UHFFFAOYSA-N

> <FORMULA>
C19H24O4

> <MOLECULAR_WEIGHT>
316.3915

> <EXACT_MASS>
316.167459256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.75407555077561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.7911308523333327

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.391547724572421

> <JCHEM_PKA_STRONGEST_BASIC>
-7.130963497507645

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
82.56329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A9

> <CAS>
427-77-0

$$$$