Mrv0541 02241219262D          

 26 29  0  0  0  0            999 V2000
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   -2.4316   -0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3564    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    2.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -1.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -2.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    2.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    1.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029001

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CCCC2(C3CCC4CC3(CC4=C)C(C12)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)

> <INCHI_KEY>
XOUJCIPAKFLTCI-UHFFFAOYSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.4168

> <EXACT_MASS>
362.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.23168743916113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.7776992116666666

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.299298842914303

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7549055287173934

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
90.71969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A25

> <CAS>
28535-69-5

$$$$