Mrv0541 02241218222D          

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   -0.7130    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1432   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262   -1.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.2383    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
  8 25  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 16  2  0  0  0  0
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 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029509

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(C(O)CC4C3(OC1=O)C=CC2O)C(=C)C5

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-8-6-18-7-9(8)10(20)5-11(18)19-4-3-12(21)17(2,16(24)25-19)14(19)13(18)15(22)23/h3-4,9-14,20-21H,1,5-7H2,2H3,(H,22,23)

> <INCHI_KEY>
XRIRDTGIFOWQDB-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.3744

> <EXACT_MASS>
346.141638436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.781081567217434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,12-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>
0.26

> <JCHEM_LOGP>
0.20144825166666655

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.002049760258402

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1634847489984885

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8551952814454893

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
86.47989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12-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 A30

> <CAS>
32450-00-3

$$$$