[(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate

C28H46F3N3O3 — CID 176601536

About [(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate

[(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 176601536) has the molecular formula C28H46F3N3O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is [(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 176601536
• Molecular Formula: C28H46F3N3O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.35
• IUPAC Name: [(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate
• SMILES: CCNCCN(CC(F)(F)F)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H46F3N3O3/c1-5-32-14-15-34(17-28(29,30)31)25(36)37-33-18(2)22-8-9-23-21-7-6-19-16-20(35)10-12-26(19,3)24(21)11-13-27(22,23)4/h19-24,32,35H,5-17H2,1-4H3/b33-18+/t19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
• InChIKey: DUOCKDQMUWYUHR-LEUKRVTNSA-N
• XLogP: 5.99
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 176601536) is [(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for [(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for [(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate is CCNCCN(CC(F)(F)F)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is DUOCKDQMUWYUHR-LEUKRVTNSA-N. The full InChI is InChI=1S/C28H46F3N3O3/c1-5-32-14-15-34(17-28(29,30)31)25(36)37-33-18(2)22-8-9-23-21-7-6-19-16-20(35)10-12-26(19,3)24(21)11-13-27(22,23)4/h19-24,32,35H,5-17H2,1-4H3/b33-18+/t19-,20+,21+,22-,23+,24+,26+,27-/m1/s1.

What are the key properties of [(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate?

[(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 529.69 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(ethylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 176601536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).