[[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate

C30H44FN3O5 — CID 176614814

About [[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate

[[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate (PubChem CID 176614814) has the molecular formula C30H44FN3O5 and a molecular weight of 545.70 g/mol. Its IUPAC name is [[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate.

Molecular Properties

• Compound Name: [[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate
• PubChem CID: 176614814
• Molecular Formula: C30H44FN3O5
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.33
• IUPAC Name: [[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate
• SMILES: C/C(=N\OC(=O)N(CCC1NCCC1F)COC=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H44FN3O5/c1-19(33-39-28(37)34(17-38-18-35)15-11-27-26(31)10-14-32-27)23-6-7-24-22-5-4-20-16-21(36)8-12-29(20,2)25(22)9-13-30(23,24)3/h16,18,22-27,32H,4-15,17H2,1-3H3/b33-19+/t22-,23+,24-,25-,26?,27?,29-,30+/m0/s1
• InChIKey: MCFXLJSRMARQLE-YPNOMREUSA-N
• XLogP: 5.17
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate?

The IUPAC name of [[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate (CID 176614814) is [[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate.

What is the SMILES notation for [[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate?

The canonical SMILES for [[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate is C/C(=N\OC(=O)N(CCC1NCCC1F)COC=O)[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 [[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate?

The InChIKey is MCFXLJSRMARQLE-YPNOMREUSA-N. The full InChI is InChI=1S/C30H44FN3O5/c1-19(33-39-28(37)34(17-38-18-35)15-11-27-26(31)10-14-32-27)23-6-7-24-22-5-4-20-16-21(36)8-12-29(20,2)25(22)9-13-30(23,24)3/h16,18,22-27,32H,4-15,17H2,1-3H3/b33-19+/t22-,23+,24-,25-,26?,27?,29-,30+/m0/s1.

What are the key properties of [[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate?

[[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate has a molecular weight of 545.70 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(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-(3-fluoropyrrolidin-2-yl)ethyl]amino]methyl formate is sourced from PubChem (CID 176614814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).