Mrv0541 02241210072D          

 25 29  0  0  0  0            999 V2000
    2.6549    0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -1.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    1.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644    1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -1.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  2  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  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034085

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)CCC5C3(CCC1O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)

> <INCHI_KEY>
JLJLRLWOEMWYQK-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.3903

> <EXACT_MASS>
348.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.29350006383055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.4010200203333335

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.44558757604102

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.195125021667938

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049278919443272

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
85.60689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12-dihydroxy-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>
3-Epigibberellin A1

> <CAS>
1166-98-9

$$$$