Mrv0541 02241216512D          

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   -1.3335   -1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4958   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4958    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031798

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)C(O)CC5C3(CCC1O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)

> <INCHI_KEY>
SLQZHTBESWFEAE-UHFFFAOYSA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.3897

> <EXACT_MASS>
364.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.98526991921335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.673883586666666

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.177419589273509

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110556967047577

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0419589952717354

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
86.96839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,12-trihydroxy-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 A85

> <CAS>
138693-60-4

$$$$