2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate

C31H45F2N3O5 — CID 176615010

About 2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate

2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate (PubChem CID 176615010) has the molecular formula C31H45F2N3O5 and a molecular weight of 577.71 g/mol. Its IUPAC name is 2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate.

Molecular Properties

• Compound Name: 2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate
• PubChem CID: 176615010
• Molecular Formula: C31H45F2N3O5
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.33
• IUPAC Name: 2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate
• SMILES: C/C(=N\OC(=O)N(CCOC=O)CCC1NCCC1(F)F)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H45F2N3O5/c1-20(35-41-28(39)36(16-17-40-19-37)15-10-27-31(32,33)13-14-34-27)24-6-7-25-23-5-4-21-18-22(38)8-11-29(21,2)26(23)9-12-30(24,25)3/h18-19,23-27,34H,4-17H2,1-3H3/b35-20+/t23-,24+,25-,26-,27?,29-,30+/m0/s1
• InChIKey: QEDLMMIQCMZIGJ-HOKZYDKXSA-N
• XLogP: 5.51
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate?

The IUPAC name of 2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate (CID 176615010) is 2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate.

What is the SMILES notation for 2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate?

The canonical SMILES for 2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate is C/C(=N\OC(=O)N(CCOC=O)CCC1NCCC1(F)F)[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 2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate?

The InChIKey is QEDLMMIQCMZIGJ-HOKZYDKXSA-N. The full InChI is InChI=1S/C31H45F2N3O5/c1-20(35-41-28(39)36(16-17-40-19-37)15-10-27-31(32,33)13-14-34-27)24-6-7-25-23-5-4-21-18-22(38)8-11-29(21,2)26(23)9-12-30(24,25)3/h18-19,23-27,34H,4-17H2,1-3H3/b35-20+/t23-,24+,25-,26-,27?,29-,30+/m0/s1.

What are the key properties of 2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate?

2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate has a molecular weight of 577.71 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,3-difluoropyrrolidin-2-yl)ethyl-[(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]oxycarbonylamino]ethyl formate is sourced from PubChem (CID 176615010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).