[(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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]carbamate

C32H49N3O4 — CID 176614953

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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]carbamate (PubChem CID 176614953) has the molecular formula C32H49N3O4 and a molecular weight of 539.76 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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]carbamate
• PubChem CID: 176614953
• Molecular Formula: C32H49N3O4
• Molecular Weight: 539.76 g/mol
• Exact Mass: 539.37
• 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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]carbamate
• SMILES: C/C(=N\OC(=O)N(CCC1NCCC1=O)CC(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/C32H49N3O4/c1-20(2)19-35(17-13-28-29(37)12-16-33-28)30(38)39-34-21(3)25-8-9-26-24-7-6-22-18-23(36)10-14-31(22,4)27(24)11-15-32(25,26)5/h18,20,24-28,33H,6-17,19H2,1-5H3/b34-21+/t24-,25+,26-,27-,28?,31-,32+/m0/s1
• InChIKey: XMKAFYKEYYYVOA-GEFFWKJOSA-N
• XLogP: 5.93
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.76
LogP ≤ 5	5.93
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'}

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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]carbamate (CID 176614953) 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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]carbamate is C/C(=N\OC(=O)N(CCC1NCCC1=O)CC(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 [(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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]carbamate?

The InChIKey is XMKAFYKEYYYVOA-GEFFWKJOSA-N. The full InChI is InChI=1S/C32H49N3O4/c1-20(2)19-35(17-13-28-29(37)12-16-33-28)30(38)39-34-21(3)25-8-9-26-24-7-6-22-18-23(36)10-14-31(22,4)27(24)11-15-32(25,26)5/h18,20,24-28,33H,6-17,19H2,1-5H3/b34-21+/t24-,25+,26-,27-,28?,31-,32+/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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]carbamate has a molecular weight of 539.76 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylpropyl)-N-[2-(3-oxopyrrolidin-2-yl)ethyl]carbamate is sourced from PubChem (CID 176614953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).