[(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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate

C30H45N3O3S — CID 176615241

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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate (PubChem CID 176615241) has the molecular formula C30H45N3O3S and a molecular weight of 527.78 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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate
• PubChem CID: 176615241
• Molecular Formula: C30H45N3O3S
• Molecular Weight: 527.78 g/mol
• Exact Mass: 527.32
• 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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate
• SMILES: CCN(CCC1NCCC1=S)C(=O)O/N=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/C30H45N3O3S/c1-5-33(17-13-26-27(37)12-16-31-26)28(35)36-32-19(2)23-8-9-24-22-7-6-20-18-21(34)10-14-29(20,3)25(22)11-15-30(23,24)4/h18,22-26,31H,5-17H2,1-4H3/b32-19+/t22-,23+,24-,25-,26?,29-,30+/m0/s1
• InChIKey: DZPCPWBDAHWXEF-DIVKDLCQSA-N
• XLogP: 6.09
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.78
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', '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'}, {'alert_name': 'Thiocarbonyl_group', '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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate (CID 176615241) 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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate is CCN(CCC1NCCC1=S)C(=O)O/N=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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate?

The InChIKey is DZPCPWBDAHWXEF-DIVKDLCQSA-N. The full InChI is InChI=1S/C30H45N3O3S/c1-5-33(17-13-26-27(37)12-16-31-26)28(35)36-32-19(2)23-8-9-24-22-7-6-20-18-21(34)10-14-29(20,3)25(22)11-15-30(23,24)4/h18,22-26,31H,5-17H2,1-4H3/b32-19+/t22-,23+,24-,25-,26?,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] N-ethyl-N-[2-(3-sulfanylidenepyrrolidin-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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate has a molecular weight of 527.78 g/mol, XLogP of 6.09, 6 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-ethyl-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate is sourced from PubChem (CID 176615241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).