Mrv0541 05061312162D          

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   -0.0050    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4339   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185   -0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    0.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1385   -2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034096

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-7-12(4)8-19(24)25-18-10-15(11(2)3)21-16(13(18)5)9-17(23)20(21)14(6)22/h8,11,14-16,18,20-22H,5,7,9-10H2,1-4,6H3/b12-8+

> <INCHI_KEY>
AIZCSTFUIXPHFD-XYOKQWHBSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.4764

> <EXACT_MASS>
348.230059512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.996651873177456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-hydroxyethyl)-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.954351123999999

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.726092562440606

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.089769374616104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7591051494121643

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
98.80689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
9alpha-(3-Methyl-2E-pentenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one

> <CAS>
147742-07-2

$$$$