Mrv0541 02241211132D          

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    0.2772   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107   -1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -1.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029003

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(CC(O)C4C3(COC1=O)CC(O)C2O)C(=C)C5

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

> <INCHI_KEY>
RERZXVXKJOZXIL-UHFFFAOYSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.4162

> <EXACT_MASS>
378.167853186

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.95066758208484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,16,17-trihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.6447728903333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.407893007174337

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163049691680049

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847169219119362

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
91.7545

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,16,17-trihydroxy-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 A52

> <CAS>
68062-24-8

$$$$