2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile

C31H45N3O2S — CID 143830328

About 2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile

2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile (PubChem CID 143830328) has the molecular formula C31H45N3O2S and a molecular weight of 523.79 g/mol. Its IUPAC name is 2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile
• PubChem CID: 143830328
• Molecular Formula: C31H45N3O2S
• Molecular Weight: 523.79 g/mol
• Exact Mass: 523.32
• IUPAC Name: 2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile
• SMILES: CC1CC2(C)C(C(=O)CSC3=NC4CCCCC4N3CC#N)CCC2C2CCC3CC(=O)CCC3(C)C12
• InChI: InChI=1S/C31H45N3O2S/c1-19-17-31(3)23(22-9-8-20-16-21(35)12-13-30(20,2)28(19)22)10-11-24(31)27(36)18-37-29-33-25-6-4-5-7-26(25)34(29)15-14-32/h19-20,22-26,28H,4-13,15-18H2,1-3H3
• InChIKey: GXDLJPKLEXRMRA-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 73.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.79
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile?

The IUPAC name of 2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile (CID 143830328) is 2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile.

What is the SMILES notation for 2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile?

The canonical SMILES for 2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile is CC1CC2(C)C(C(=O)CSC3=NC4CCCCC4N3CC#N)CCC2C2CCC3CC(=O)CCC3(C)C12.

What is the InChIKey of 2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile?

The InChIKey is GXDLJPKLEXRMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O2S/c1-19-17-31(3)23(22-9-8-20-16-21(35)12-13-30(20,2)28(19)22)10-11-24(31)27(36)18-37-29-33-25-6-4-5-7-26(25)34(29)15-14-32/h19-20,22-26,28H,4-13,15-18H2,1-3H3.

What are the key properties of 2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile?

2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile has a molecular weight of 523.79 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-oxo-2-[(11S)-10,11,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]sulfanyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]acetonitrile is sourced from PubChem (CID 143830328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).