tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate

C32H50FN3O5 — CID 175921060

About tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate

tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate (PubChem CID 175921060) has the molecular formula C32H50FN3O5 and a molecular weight of 575.77 g/mol. Its IUPAC name is tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate
• PubChem CID: 175921060
• Molecular Formula: C32H50FN3O5
• Molecular Weight: 575.77 g/mol
• Exact Mass: 575.37
• IUPAC Name: tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate
• SMILES: C/C(=N\OC(=O)N(C)CCN(CCF)C(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H50FN3O5/c1-21(34-41-28(38)35(7)18-19-36(17-16-33)29(39)40-30(2,3)4)25-10-11-26-24-9-8-22-20-23(37)12-14-31(22,5)27(24)13-15-32(25,26)6/h20,24-27H,8-19H2,1-7H3/b34-21+/t24-,25+,26-,27-,31-,32+/m0/s1
• InChIKey: OZNWZSPUCIFMGV-CTIPHKJFSA-N
• XLogP: 6.79
• TPSA: 88.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.77
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate?

The IUPAC name of tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate (CID 175921060) is tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate.

What is the SMILES notation for tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate?

The canonical SMILES for tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate is C/C(=N\OC(=O)N(C)CCN(CCF)C(=O)OC(C)(C)C)[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 tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate?

The InChIKey is OZNWZSPUCIFMGV-CTIPHKJFSA-N. The full InChI is InChI=1S/C32H50FN3O5/c1-21(34-41-28(38)35(7)18-19-36(17-16-33)29(39)40-30(2,3)4)25-10-11-26-24-9-8-22-20-23(37)12-14-31(22,5)27(24)13-15-32(25,26)6/h20,24-27H,8-19H2,1-7H3/b34-21+/t24-,25+,26-,27-,31-,32+/m0/s1.

What are the key properties of tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate?

tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate has a molecular weight of 575.77 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[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-methylamino]ethyl]-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 175921060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).