Mrv0541 02241216562D          

 25 28  0  0  0  0            999 V2000
    2.8462    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    1.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    1.2781    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028988

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC(O)C(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)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>
NJEWNTGSXKRWKA-UHFFFAOYSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.4333

> <EXACT_MASS>
348.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.059180857477045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.3551955456666667

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.767966785445013

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.091812910115908

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0381375890427185

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
90.51799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A14

> <CAS>
4955-22-0

$$$$