Mrv0541 02241215432D          

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   -1.8502   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -2.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -0.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3875    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9214    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028979

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)CCC5C3(CC(O)C1O)OC2=O

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

> <INCHI_KEY>
WZRRJZYYGOOHRC-UHFFFAOYSA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.3897

> <EXACT_MASS>
364.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.42371539453399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.746677592666666

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.401409820121973

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.11056141731746

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049286693550885

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
86.92479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12,13-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 A8

> <CAS>
7044-72-6

$$$$