2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium

C36H60N5O4+ — CID 176614820

About 2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium

2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium (PubChem CID 176614820) has the molecular formula C36H60N5O4+ and a molecular weight of 626.91 g/mol. Its IUPAC name is 2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium
• PubChem CID: 176614820
• Molecular Formula: C36H60N5O4+
• Molecular Weight: 626.91 g/mol
• Exact Mass: 626.46
• IUPAC Name: 2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium
• SMILES: C/C(=N\OC(=O)N(CCC1CCC(C(=O)N(C)C)N1)CC[N+](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/C36H60N5O4/c1-24(29-12-13-30-28-11-9-25-23-27(42)15-18-35(25,2)31(28)16-19-36(29,30)3)38-45-34(44)40(21-22-41(6,7)8)20-17-26-10-14-32(37-26)33(43)39(4)5/h23,26,28-32,37H,9-22H2,1-8H3/q+1/b38-24+/t26?,28-,29+,30-,31-,32?,35-,36+/m0/s1
• InChIKey: LJAMEPCHHSMRJD-XIJKHZOFSA-N
• XLogP: 5.25
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.91
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium?

The IUPAC name of 2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium (CID 176614820) is 2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium.

What is the SMILES notation for 2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium?

The canonical SMILES for 2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium is C/C(=N\OC(=O)N(CCC1CCC(C(=O)N(C)C)N1)CC[N+](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 2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium?

The InChIKey is LJAMEPCHHSMRJD-XIJKHZOFSA-N. The full InChI is InChI=1S/C36H60N5O4/c1-24(29-12-13-30-28-11-9-25-23-27(42)15-18-35(25,2)31(28)16-19-36(29,30)3)38-45-34(44)40(21-22-41(6,7)8)20-17-26-10-14-32(37-26)33(43)39(4)5/h23,26,28-32,37H,9-22H2,1-8H3/q+1/b38-24+/t26?,28-,29+,30-,31-,32?,35-,36+/m0/s1.

What are the key properties of 2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium?

2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium has a molecular weight of 626.91 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(dimethylcarbamoyl)pyrrolidin-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-trimethylazanium is sourced from PubChem (CID 176614820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).