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17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

HCID 3812673
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CC12CCC(=O)C=C1CCC1C2=CCC2(C)C1CCC2(O)C#N
InChIKey
WAYJZBKPYHUYKH-UHFFFAOYSA-N
Molecular formula
C20H25NO2
Average molar mass
311.4 g/mol

Names & identifiers

Preferred name
17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
IUPAC
17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

Database identifiers

PubChem CID
3812673

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
61.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
23
Formal charge
0
Complexity
696

Related reactions

3 records
New reaction record
HRID 158540 reaction equation
HRID 158540As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 947976 reaction equation
HRID 947976As reactantValidation data from https://doi.org/10.1039/C8SC04228D
HRID 960035 reaction equation
HRID 960035As productValidation data from https://doi.org/10.1039/C8SC04228D

Compound notes

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