Mrv0541 02241211122D          

 25 29  0  0  0  0            999 V2000
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    1.3302   -0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2869    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    1.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1737   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3825    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    1.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028938

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC(O)C3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)6-3-10(17)19-11(20)4-5-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)

> <INCHI_KEY>
XPVLCCOOMVYREG-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.3903

> <EXACT_MASS>
348.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54727593397571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.5569274803333335

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.949657530728263

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1951243868950545

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049282849307442

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
85.45289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,14-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 A60

> <CAS>
81826-97-3

$$$$