Mrv0541 05061308122D          

 28 31  0  0  0  0            999 V2000
    0.0376    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    3.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -0.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -1.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -0.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    2.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    2.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20  4  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028990

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C2C(C(O)=O)C34CC(C(O)CC3C2(CCC1O)C(O)=O)C(=C)C4)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O8/c1-8-6-19-7-9(8)10(21)5-11(19)20(17(27)28)4-3-12(22)18(2,16(25)26)14(20)13(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28)

> <INCHI_KEY>
LKLDZCIWUDJQCF-UHFFFAOYSA-N

> <FORMULA>
C20H26O8

> <MOLECULAR_WEIGHT>
394.4156

> <EXACT_MASS>
394.162767808

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.8548722226472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,11-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4,8-tricarboxylic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.23812334766666643

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.119120137648283

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5808563385292365

> <JCHEM_PKA_STRONGEST_BASIC>
-0.867879636738555

> <JCHEM_POLAR_SURFACE_AREA>
152.36

> <JCHEM_REFRACTIVITY>
93.82769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,11-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4,8-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A39

> <CAS>
57672-81-8

$$$$