2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile

C22H29NO3 — CID 57073965

About 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile

2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile (PubChem CID 57073965) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile
• PubChem CID: 57073965
• Molecular Formula: C22H29NO3
• Molecular Weight: 355.48 g/mol
• Exact Mass: 355.21
• IUPAC Name: 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@]12CC#N
• InChI: InChI=1S/C22H29NO3/c1-13(24)17-5-6-18-16-4-3-14-11-15(25)7-8-21(14,2)20(16)19(26)12-22(17,18)9-10-23/h11,16-20,26H,3-9,12H2,1-2H3/t16-,17+,18-,19?,20+,21-,22+/m0/s1
• InChIKey: RINDGIHMTZHWNS-WTIXHABMSA-N
• XLogP: 3.59
• TPSA: 78.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.48
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile?

The IUPAC name of 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile (CID 57073965) is 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile.

What is the SMILES notation for 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile?

The canonical SMILES for 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@]12CC#N.

What is the InChIKey of 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile?

The InChIKey is RINDGIHMTZHWNS-WTIXHABMSA-N. The full InChI is InChI=1S/C22H29NO3/c1-13(24)17-5-6-18-16-4-3-14-11-15(25)7-8-21(14,2)20(16)19(26)12-22(17,18)9-10-23/h11,16-20,26H,3-9,12H2,1-2H3/t16-,17+,18-,19?,20+,21-,22+/m0/s1.

What are the key properties of 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile?

2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile has a molecular weight of 355.48 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile is sourced from PubChem (CID 57073965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).