2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium

C31H50F3N4O3+ — CID 176614770

About 2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium

2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium (PubChem CID 176614770) has the molecular formula C31H50F3N4O3+ and a molecular weight of 583.76 g/mol. Its IUPAC name is 2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium
• PubChem CID: 176614770
• Molecular Formula: C31H50F3N4O3+
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.38
• IUPAC Name: 2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium
• SMILES: C/C(=N\OC(=O)N(CCNCC[N+](C)(C)C)CC(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H50F3N4O3/c1-21(36-41-28(40)37(20-31(32,33)34)17-15-35-16-18-38(4,5)6)25-9-10-26-24-8-7-22-19-23(39)11-13-29(22,2)27(24)12-14-30(25,26)3/h19,24-27,35H,7-18,20H2,1-6H3/q+1/b36-21+/t24-,25+,26-,27-,29-,30+/m0/s1
• InChIKey: DIWLCVJFTLVXIR-XLCPIBFCSA-N
• XLogP: 5.81
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium?

The IUPAC name of 2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium (CID 176614770) is 2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium?

The canonical SMILES for 2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium is C/C(=N\OC(=O)N(CCNCC[N+](C)(C)C)CC(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium?

The InChIKey is DIWLCVJFTLVXIR-XLCPIBFCSA-N. The full InChI is InChI=1S/C31H50F3N4O3/c1-21(36-41-28(40)37(20-31(32,33)34)17-15-35-16-18-38(4,5)6)25-9-10-26-24-8-7-22-19-23(39)11-13-29(22,2)27(24)12-14-30(25,26)3/h19,24-27,35H,7-18,20H2,1-6H3/q+1/b36-21+/t24-,25+,26-,27-,29-,30+/m0/s1.

What are the key properties of 2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium?

2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium has a molecular weight of 583.76 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-(2,2,2-trifluoroethyl)amino]ethylamino]ethyl-trimethylazanium is sourced from PubChem (CID 176614770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).