[(E)-1-[(3S,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate

C29H48F3N3O3 — CID 176601583

About [(E)-1-[(3S,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate

[(E)-1-[(3S,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 176601583) has the molecular formula C29H48F3N3O3 and a molecular weight of 543.72 g/mol. Its IUPAC name is [(E)-1-[(3S,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [(E)-1-[(3S,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 176601583
• Molecular Formula: C29H48F3N3O3
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.36
• IUPAC Name: [(E)-1-[(3S,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate
• SMILES: C/C(=N\OC(=O)N(CCNC(C)C)CC(F)(F)F)[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/C29H48F3N3O3/c1-18(2)33-14-15-35(17-29(30,31)32)26(37)38-34-19(3)23-8-9-24-22-7-6-20-16-21(36)10-12-27(20,4)25(22)11-13-28(23,24)5/h18,20-25,33,36H,6-17H2,1-5H3/b34-19+/t20-,21-,22-,23+,24-,25-,27-,28+/m0/s1
• InChIKey: CMKIHOWSQHTPQD-VOPWUNNWSA-N
• XLogP: 6.38
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [(E)-1-[(3S,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 176601583) is [(E)-1-[(3S,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for [(E)-1-[(3S,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for [(E)-1-[(3S,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate is C/C(=N\OC(=O)N(CCNC(C)C)CC(F)(F)F)[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,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is CMKIHOWSQHTPQD-VOPWUNNWSA-N. The full InChI is InChI=1S/C29H48F3N3O3/c1-18(2)33-14-15-35(17-29(30,31)32)26(37)38-34-19(3)23-8-9-24-22-7-6-20-16-21(36)10-12-27(20,4)25(22)11-13-28(23,24)5/h18,20-25,33,36H,6-17H2,1-5H3/b34-19+/t20-,21-,22-,23+,24-,25-,27-,28+/m0/s1.

What are the key properties of [(E)-1-[(3S,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate?

[(E)-1-[(3S,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 543.72 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[(3S,5S,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-(propan-2-ylamino)ethyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 176601583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).