Mrv0541 02241211372D          

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   -1.7668   -0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM025249

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3OC3C(O)C3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-7-5-17-6-18(7,24)4-3-8(17)19-11(9(17)14(21)22)16(2,15(23)26-19)13-10(25-13)12(19)20/h8-13,20,24H,1,3-6H2,2H3,(H,21,22)

> <INCHI_KEY>
GHWOQFZWXKNOMS-UHFFFAOYSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.3738

> <EXACT_MASS>
362.136553058

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.59128358201067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,15-dihydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1⁵,⁸.0¹,¹⁰.0²,⁸.0¹²,¹⁴]octadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.2752687013333328

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.92928482701815

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023423560925897

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9047248273182801

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
84.5118

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,15-dihydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1⁵,⁸.0¹,¹⁰.0²,⁸.0¹²,¹⁴]octadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A93

> <CAS>
188895-39-8

$$$$