Mrv0541 02241210472D          

 27 31  0  0  0  0            999 V2000
   -1.9786   -1.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -1.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    1.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    1.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    1.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    0.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319   -0.9310    0.0000 O   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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  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
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028974

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(O)(C(O)CC4C3(OC1=O)C=CC2O)C(=C)C5O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O8/c1-7-13(22)17-6-18(7,26)10(21)5-8(17)19-4-3-9(20)16(2,15(25)27-19)12(19)11(17)14(23)24/h3-4,8-13,20-22,26H,1,5-6H2,2H3,(H,23,24)

> <INCHI_KEY>
AASAENAURCLYSI-UHFFFAOYSA-N

> <FORMULA>
C19H22O8

> <MOLECULAR_WEIGHT>
378.3732

> <EXACT_MASS>
378.13146768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.568775462900035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,7,12-tetrahydroxy-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>
-0.63

> <JCHEM_LOGP>
-1.7988939303333327

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.044759615366065

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.002596685413071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.208382076827327

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
89.13849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,7,12-tetrahydroxy-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 A32

> <CAS>
32165-30-3

$$$$