Mrv0541 02241216562D          

 26 30  0  0  0  0            999 V2000
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   -1.5652   -0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -1.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    1.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    2.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0433    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3130    1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
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 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033804

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC(O)C(O)C3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-12(11(17)14(22)23)16(2,15(24)26-19)6-9(20)13(19)21/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)

> <INCHI_KEY>
VDQMXBWLDLPSSR-UHFFFAOYSA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.3897

> <EXACT_MASS>
364.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.49706678003926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,13,14-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.517976126666666

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.986743288764526

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110560782065914

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049290624413885

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
86.81439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13,14-trihydroxy-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 A91

> <CAS>
160965-01-5

$$$$