Mrv0541 02241214512D          

 27 30  0  0  0  0            999 V2000
   -2.8458    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -2.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    2.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    1.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028989

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C2C(C(O)=O)C34CC(CCC3C2(CCC1O)C(O)=O)C(=C)C4)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-9-7-19-8-10(9)3-4-11(19)20(17(26)27)6-5-12(21)18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)

> <INCHI_KEY>
UYRCHWLYXIQJKK-UHFFFAOYSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.4162

> <EXACT_MASS>
378.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.09633434181302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.5468881446666674

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.199403415051421

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.657945865782493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0388944381301153

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
92.23519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A13

> <CAS>
2922-24-9

$$$$