[(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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate

C33H53N5O4 — CID 176615263

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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate

[(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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate (PubChem CID 176615263) has the molecular formula C33H53N5O4 and a molecular weight of 583.82 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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate.

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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 176615263
• Molecular Formula: C33H53N5O4
• Molecular Weight: 583.82 g/mol
• Exact Mass: 583.41
• 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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate
• SMILES: CNC(=O)C1CCC(CN(CCN(C)C)C(=O)O/N=C(\C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)N1
• InChI: InChI=1S/C33H53N5O4/c1-21(36-42-31(41)38(18-17-37(5)6)20-23-8-12-29(35-23)30(40)34-4)26-10-11-27-25-9-7-22-19-24(39)13-15-32(22,2)28(25)14-16-33(26,27)3/h19,23,25-29,35H,7-18,20H2,1-6H3,(H,34,40)/b36-21+/t23?,25-,26+,27-,28-,29?,32-,33+/m0/s1
• InChIKey: RIRBEPBVKZEVKE-QVURFVSLSA-N
• XLogP: 4.38
• TPSA: 103.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.82
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate?

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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate (CID 176615263) 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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate.

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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate?

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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate is CNC(=O)C1CCC(CN(CCN(C)C)C(=O)O/N=C(\C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)N1.

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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate?

The InChIKey is RIRBEPBVKZEVKE-QVURFVSLSA-N. The full InChI is InChI=1S/C33H53N5O4/c1-21(36-42-31(41)38(18-17-37(5)6)20-23-8-12-29(35-23)30(40)34-4)26-10-11-27-25-9-7-22-19-24(39)13-15-32(22,2)28(25)14-16-33(26,27)3/h19,23,25-29,35H,7-18,20H2,1-6H3,(H,34,40)/b36-21+/t23?,25-,26+,27-,28-,29?,32-,33+/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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate?

[(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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 583.82 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 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] N-[2-(dimethylamino)ethyl]-N-[[5-(methylcarbamoyl)pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 176615263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).