Mrv0541 02241209132D          

 25 28  0  0  0  0            999 V2000
   -1.6926   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    1.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    2.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    1.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    1.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    1.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -2.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026834

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC(C)(C1C(C(O)=O)C13CC(C(O)CC21)C(=C)C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
RVQCZHZIMZMGAD-UHFFFAOYSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.4333

> <EXACT_MASS>
348.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.140566881052244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.2772418156666676

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.784919812300731

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.11103699593961

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8946243605750152

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
90.59499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A112

> <CAS>
90806-15-8

> <SYNONYMS>
Gibberellin A111

$$$$