Mrv0541 02241220012D          

 26 30  0  0  0  0            999 V2000
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   -0.9064    0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -0.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013   -1.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  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 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  2  0  0  0  0
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 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034606

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC(O)CC3(COC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-10-5-18-8-20(10,25)4-3-12(18)19-7-11(21)6-17(2,16(24)26-9-19)14(19)13(18)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)

> <INCHI_KEY>
MEKWLWHELUEYHS-UHFFFAOYSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.4168

> <EXACT_MASS>
362.172938564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12274782407031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,16-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.42368828866666636

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.199216971836005

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.246733004478766

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9048824007538662

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
90.48259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,16-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A98

$$$$