Mrv0541 02241211472D          

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   -1.2516   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -1.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    1.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4958    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0626    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7240    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    1.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    2.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028996

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC(O)CC3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(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>
BKBYHSYZKIAJDA-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.3903

> <EXACT_MASS>
348.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.60800576955347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.1723185543333336

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.12640542362605

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.195147073301521

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049278765738004

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
85.7173

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13-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 A29

> <CAS>
29774-53-6

> <SYNONYMS>
Gibberellin A81

$$$$