Mrv0541 05061309252D          

 27 30  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
    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
    5.2114    1.2445    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
    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
    3.6056   -0.3008    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
    4.5254    1.7027    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
    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
    4.2486   -0.8176    0.0000 O   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
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
 10  1  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  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  4  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  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  2  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 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030599

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CCCC2(C=O)C3CC(O)C4(O)CC3(CC4=C)C(C12)C(O)=O)C(O)=O

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

> <INCHI_KEY>
RYEQDBJAVSWVOI-UHFFFAOYSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.4162

> <EXACT_MASS>
378.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.11393145873029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.38487958733333316

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.521676792034154

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.855527326738641

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2688014222075203

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
92.68389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A125

> <CAS>
328058-47-5

$$$$