3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile

C20H25NO2 — CID 154146948

IUPAC3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile
SMILESN#CCC[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2O
InChIInChI=1S/C20H25NO2/c21-11-1-9-20-10-8-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)6-7-19(20)23/h12,17-19,23H,1-10H2/t17-,18+,19?,20+/m1/s1
InChIKeyJLXUWWWHDLFKCM-FBUBALKHSA-N
MW311.43 g/mol
LogP3.84
Rot. Bonds2

About 3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile

3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile (PubChem CID 154146948) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile.

Molecular Properties

Compound Name3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile
PubChem CID154146948
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile
SMILESN#CCC[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2O
InChIInChI=1S/C20H25NO2/c21-11-1-9-20-10-8-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)6-7-19(20)23/h12,17-19,23H,1-10H2/t17-,18+,19?,20+/m1/s1
InChIKeyJLXUWWWHDLFKCM-FBUBALKHSA-N
XLogP3.84
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile?
The IUPAC name of 3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile (CID 154146948) is 3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile.
What is the SMILES notation for 3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile?
The canonical SMILES for 3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile is N#CCC[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2O.
What is the InChIKey of 3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile?
The InChIKey is JLXUWWWHDLFKCM-FBUBALKHSA-N. The full InChI is InChI=1S/C20H25NO2/c21-11-1-9-20-10-8-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)6-7-19(20)23/h12,17-19,23H,1-10H2/t17-,18+,19?,20+/m1/s1.
What are the key properties of 3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile?
3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile has a molecular weight of 311.43 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile is sourced from PubChem (CID 154146948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).