Mrv0541 05061309252D          

 26 29  0  0  0  0            999 V2000
    0.2017    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -1.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    2.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    3.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    3.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    2.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -0.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  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  5  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030598

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC(C)(C1C(C(O)=O)C13CC(=C)C(O)(C1)C(O)CC23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-10-8-19-9-20(10,26)12(21)7-11(19)17(2)5-4-6-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
PIKIDCPJSQIMHW-UHFFFAOYSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.4327

> <EXACT_MASS>
364.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0092809589306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.3518032406666673

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.684975360751725

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.01502631811583

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2684807962945746

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
91.89209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A123

> <CAS>
171204-47-0

$$$$