Mrv0541 09111222052D          

 25 29  0  0  0  0            999 V2000
   -0.6935    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    0.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    1.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    0.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -1.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -1.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030557

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC3(COC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)

> <INCHI_KEY>
KSBJAONOPKRVRR-UHFFFAOYSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.4174

> <EXACT_MASS>
346.178023942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.293217179361534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.8104068156666657

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.329951078441805

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3385675043183385

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9048817866900857

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
88.81309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A44

> <CAS>
36434-15-8

$$$$