Mrv0541 02241208112D          

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   -0.3459   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1281   -0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031430

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC3(OC1=O)C1CC(O)C4CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)

> <INCHI_KEY>
IPHNMKITOREFLW-UHFFFAOYSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.3909

> <EXACT_MASS>
332.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.662626683929105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.4823660553333327

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.871749335118217

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.288356176619662

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8549346649237624

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
84.15579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-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 A70

> <CAS>
52846-39-6

> <SYNONYMS>
Gibberellin A69

$$$$