Mrv0541 02241219052D          

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   -1.6249   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -1.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2057   -0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9381   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028992

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC3(COC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)

> <INCHI_KEY>
MXCOJKLBLFWFNI-UHFFFAOYSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.418

> <EXACT_MASS>
330.18310932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39876856772301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.9697065806666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.439842339993775

> <JCHEM_PKA_STRONGEST_BASIC>
-7.112300396052438

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
87.28499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A15

> <CAS>
13744-18-8

$$$$