Mrv0541 02241211432D          

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   -0.0634   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8396    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4107   -0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028986

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(CCC4C3(CCC1O)OC2=O)C(=C)C5O

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

> <INCHI_KEY>
RLZBXKKKLIYURW-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.3903

> <EXACT_MASS>
348.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39437943275355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.48541617833333345

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.96341507231141

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.193822813278176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.04195987399722

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
85.44029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,12-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 A63

> <CAS>
63351-80-4

$$$$