Mrv0541 05061308102D          

 24 28  0  0  0  0            999 V2000
   -0.2253    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -0.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    2.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    2.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -1.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 17  2  1  0  0  0  0
 17  6  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028939

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C=CC(O)C3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-12(20)5-6-17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)

> <INCHI_KEY>
FCBQTMYJAQBXSK-UHFFFAOYSA-N

> <FORMULA>
C19H22O5

> <MOLECULAR_WEIGHT>
330.375

> <EXACT_MASS>
330.146723814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.934478283335395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-12-ene-9-carboxylic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.5102130486666674

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.573041567546394

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255552838589447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4236377132314804

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
84.88739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-12-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A62

> <CAS>
81826-99-5

$$$$