Mrv0541 02241208212D          

 26 30  0  0  0  0            999 V2000
    1.6637    2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -1.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    1.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -1.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -2.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    0.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  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
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  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>
CHEM030543

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(O)(CCC4C3(CCC1O)OC2=O)C(=C)C5O

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

> <INCHI_KEY>
SISDKGXXRJQNSE-UHFFFAOYSA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.3897

> <EXACT_MASS>
364.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.185415310745505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.673883586666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.705677040262017

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.109236580469818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0419598804832386

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
86.96839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,12-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 A72

> <CAS>
105593-21-3

$$$$