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

C32H54F3N4O4+ — CID 176601335

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

2-[2-[[(E)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-(trifluoromethoxy)ethyl]amino]ethylamino]ethyl-trimethylazanium (PubChem CID 176601335) has the molecular formula C32H54F3N4O4+ and a molecular weight of 615.80 g/mol. Its IUPAC name is 2-[2-[[(E)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-(trifluoromethoxy)ethyl]amino]ethylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[[(E)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-(trifluoromethoxy)ethyl]amino]ethylamino]ethyl-trimethylazanium
• PubChem CID: 176601335
• Molecular Formula: C32H54F3N4O4+
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.41
• IUPAC Name: 2-[2-[[(E)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-(trifluoromethoxy)ethyl]amino]ethylamino]ethyl-trimethylazanium
• SMILES: C/C(=N\OC(=O)N(CCNCC[N+](C)(C)C)CCOC(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H54F3N4O4/c1-22(37-43-29(41)38(18-20-42-32(33,34)35)17-15-36-16-19-39(4,5)6)26-9-10-27-25-8-7-23-21-24(40)11-13-30(23,2)28(25)12-14-31(26,27)3/h21,24-28,36,40H,7-20H2,1-6H3/q+1/b37-22+/t24-,25+,26-,27+,28+,30+,31-/m1/s1
• InChIKey: GGAKCNGZTQZMCZ-SBJAHDLYSA-N
• XLogP: 5.57
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(E)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-(trifluoromethoxy)ethyl]amino]ethylamino]ethyl-trimethylazanium (CID 176601335) is 2-[2-[[(E)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-(trifluoromethoxy)ethyl]amino]ethylamino]ethyl-trimethylazanium.

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

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

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

The InChIKey is GGAKCNGZTQZMCZ-SBJAHDLYSA-N. The full InChI is InChI=1S/C32H54F3N4O4/c1-22(37-43-29(41)38(18-20-42-32(33,34)35)17-15-36-16-19-39(4,5)6)26-9-10-27-25-8-7-23-21-24(40)11-13-30(23,2)28(25)12-14-31(26,27)3/h21,24-28,36,40H,7-20H2,1-6H3/q+1/b37-22+/t24-,25+,26-,27+,28+,30+,31-/m1/s1.

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

2-[2-[[(E)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-(trifluoromethoxy)ethyl]amino]ethylamino]ethyl-trimethylazanium has a molecular weight of 615.80 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(E)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-[2-(trifluoromethoxy)ethyl]amino]ethylamino]ethyl-trimethylazanium is sourced from PubChem (CID 176601335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).