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3-cyano-N-[2-(2-methoxyphenyl)propan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide (HCID 178489443)|Huagongshe
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Compound
3-cyano-N-[2-(2-methoxyphenyl)propan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
HCID
178489443
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Properties
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Basic information
Standard SMILES
COc1ccccc1C(C)(C)NC(=O)C1CCC2C3CC=C4C=C(C#N)CCC4(C)C3CCC12C
InChIKey
WYFQNPGDOBYFTD-UHFFFAOYSA-N
Molecular formula
C31H40N2O2
Average molar mass
472.7 g/mol
Monoisotopic mass
472.30897852
Names & identifiers
IUPAC
3-cyano-N-[2-(2-methoxyphenyl)propan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
Database identifiers
PubChem CID
19084888
Properties
Computed structural properties
XLogP
6.4
Topological polar surface area
62.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
35
Formal charge
0
Complexity
970
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1 records
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As solvent
HRID
1554065
As product
Training data from https://doi.org/10.1039/C8SC04228D (1/10)
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