Mrv0541 02241218002D          

 25 29  0  0  0  0            999 V2000
   -2.3430    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -0.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    0.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556    1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -1.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -0.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517   -0.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031661

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC=CC3(OC1=O)C1CC(O)C4(O)CC1(CC4=C)C(C23)C(O)=O

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

> <INCHI_KEY>
KGTGZKSZLCTQNX-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.3744

> <EXACT_MASS>
346.141638436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.87725582248845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-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>
0.36

> <JCHEM_LOGP>
0.3509132836666674

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.201355681834446

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163485414045144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2705983094760986

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
86.4155

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-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 GA126

> <CAS>
357401-45-7

$$$$