Mrv0541 05061312292D          

 27 30  0  0  0  0            999 V2000
    0.1385    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    2.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    1.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -1.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -0.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -1.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    1.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 10  1  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  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
 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  5  1  0  0  0  0
 18  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  7  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 21  9  2  0  0  0  0
 22 11  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 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034363

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CC(O)CC2(C=O)C3CCC4(O)CC3(CC4=C)C(C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-10-5-18-8-20(10,27)4-3-12(18)19(9-21)7-11(22)6-17(2,16(25)26)14(19)13(18)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
CUTYINBLQKKDCO-UHFFFAOYSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.4162

> <EXACT_MASS>
378.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.20162873558675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-formyl-6,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.07306466733333312

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.5210581472375

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8548575832064267

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9048930789397004

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
92.99189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-formyl-6,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A99

> <CAS>
174693-32-4

$$$$