Mrv0541 02241208552D          

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   -0.6469    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    1.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -1.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -1.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -1.4073    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
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  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029510

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C=CC2O)C(=C)C5O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h5-6,9-14,20-21H,1,3-4,7H2,2H3,(H,22,23)

> <INCHI_KEY>
ZKSDYVWXHSIQFM-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.3744

> <EXACT_MASS>
346.141638436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62883718154231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.4353094416666665

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.798275924892835

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.162164447206764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1885017023648645

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
86.24889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A68

> <CAS>
71177-41-8

$$$$