Mrv0541 02241212002D          

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   -0.9182   -1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4992   -2.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 23  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028994

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C(O)CC2O)C(=C)C5

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

> <INCHI_KEY>
ZGHAVKULRAPSKM-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.3903

> <EXACT_MASS>
348.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.38610820294942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.41262217233333365

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.74516501766298

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1951202476634135

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0788431003260692

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
85.3967

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,14-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 A54

> <CAS>
72533-75-6

$$$$