Mrv0541 05061312162D          

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    0.1381    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9142   -1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034095

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+

> <INCHI_KEY>
CFUPNMDNSQIWBB-UKTHLTGXSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.5131

> <EXACT_MASS>
390.240624198

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.97682865583954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.395476534333333

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.16527458479212

> <JCHEM_PKA_STRONGEST_BASIC>
-6.546206721942806

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
107.95839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1-(acetyloxy)ethyl]-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 4-acetate

> <CAS>
104012-37-5

$$$$