Mrv0541 02241218012D          

 26 30  0  0  0  0            999 V2000
   -1.4870   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -0.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    1.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    2.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -2.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032944

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C(O)C(O)C2O)C(=C)C5

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O7/c1-7-5-18-6-8(7)3-4-9(18)19-12(10(18)15(23)24)17(2,16(25)26-19)13(21)11(20)14(19)22/h8-14,20-22H,1,3-6H2,2H3,(H,23,24)

> <INCHI_KEY>
PVXFGQIIGNNJHW-UHFFFAOYSA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.3897

> <EXACT_MASS>
364.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.159363719640254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12,13,14-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.2776725086666665

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.636228820629938

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110555855890266

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4899303579157346

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
86.49379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,13,14-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 A79

> <CAS>
132043-65-3

$$$$