Mrv0541 02241212282D          

 26 30  0  0  0  0            999 V2000
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   -4.3386   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9096   -1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1952   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023694

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](C[C@H](O)[C@@]3([H])[C@]11CCC[C@]2(C)C(=O)O1)C(=C)C4

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)6-11(20)13(18)19-5-3-4-17(2,16(23)24-19)14(19)12(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,14-,17-,18-,19-/m1/s1

> <INCHI_KEY>
QFNOXIVRVOZOPN-XFEHBKOQSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.3909

> <EXACT_MASS>
332.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.241204423966344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,5S,8R,9S,10R,11S)-3-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>
1.4459690523333335

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.820712905212858

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.288334580634416

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8779034113008004

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
84.134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5S,8R,9S,10R,11S)-3-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 A84

> <CAS>
113393-62-7

$$$$