2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile

C23H35NO2 — CID 44572571

IUPAC2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile
SMILESCC(=O)[C@H]1[C@H](CC#N)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H35NO2/c1-14(25)21-15(8-11-24)12-20-18-5-4-16-13-17(26)6-9-22(16,2)19(18)7-10-23(20,21)3/h15-21,26H,4-10,12-13H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+/m1/s1
InChIKeyZMFDIQFYQDSVSZ-YMKYFCOASA-N
MW357.54 g/mol
LogP4.73
Rot. Bonds2

About 2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile

2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile (PubChem CID 44572571) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is 2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile
PubChem CID44572571
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile
SMILESCC(=O)[C@H]1[C@H](CC#N)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H35NO2/c1-14(25)21-15(8-11-24)12-20-18-5-4-16-13-17(26)6-9-22(16,2)19(18)7-10-23(20,21)3/h15-21,26H,4-10,12-13H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+/m1/s1
InChIKeyZMFDIQFYQDSVSZ-YMKYFCOASA-N
XLogP4.73
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile?
The IUPAC name of 2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile (CID 44572571) is 2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile.
What is the SMILES notation for 2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile?
The canonical SMILES for 2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile is CC(=O)[C@H]1[C@H](CC#N)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile?
The InChIKey is ZMFDIQFYQDSVSZ-YMKYFCOASA-N. The full InChI is InChI=1S/C23H35NO2/c1-14(25)21-15(8-11-24)12-20-18-5-4-16-13-17(26)6-9-22(16,2)19(18)7-10-23(20,21)3/h15-21,26H,4-10,12-13H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+/m1/s1.
What are the key properties of 2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile?
2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile has a molecular weight of 357.54 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetonitrile is sourced from PubChem (CID 44572571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).