Mrv0541 02241216092D          

 25 29  0  0  0  0            999 V2000
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   -0.0633   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -0.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783   -1.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -1.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826    1.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307    0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    1.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
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  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028978

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(CC(O)C4C3(CCC1O)OC2=O)C(=C)C5

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-8-6-18-7-9(8)5-10(20)13(18)19-4-3-11(21)17(2,16(24)25-19)14(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)

> <INCHI_KEY>
NYLKJADFYRJQOI-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.3903

> <EXACT_MASS>
348.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.49745506456565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.21515798533333338

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.29281377179472

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.195121366919975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.87790520380046

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
85.64949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A35

> <CAS>
35214-68-7

$$$$