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

C30H45N3O4S — CID 176615071

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-hydroxyethyl)-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-(2-hydroxyethyl)-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate (PubChem CID 176615071) has the molecular formula C30H45N3O4S and a molecular weight of 543.77 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-hydroxyethyl)-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-(2-hydroxyethyl)-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate
• PubChem CID: 176615071
• Molecular Formula: C30H45N3O4S
• Molecular Weight: 543.77 g/mol
• Exact Mass: 543.31
• 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-hydroxyethyl)-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate
• SMILES: C/C(=N\OC(=O)N(CCO)CCC1NCCC1=S)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H45N3O4S/c1-19(32-37-28(36)33(16-17-34)15-11-26-27(38)10-14-31-26)23-6-7-24-22-5-4-20-18-21(35)8-12-29(20,2)25(22)9-13-30(23,24)3/h18,22-26,31,34H,4-17H2,1-3H3/b32-19+/t22-,23+,24-,25-,26?,29-,30+/m0/s1
• InChIKey: DFFJQJQWHOBUDH-DIVKDLCQSA-N
• XLogP: 5.06
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.77
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate (CID 176615071) 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-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate is C/C(=N\OC(=O)N(CCO)CCC1NCCC1=S)[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-hydroxyethyl)-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate?

The InChIKey is DFFJQJQWHOBUDH-DIVKDLCQSA-N. The full InChI is InChI=1S/C30H45N3O4S/c1-19(32-37-28(36)33(16-17-34)15-11-26-27(38)10-14-31-26)23-6-7-24-22-5-4-20-18-21(35)8-12-29(20,2)25(22)9-13-30(23,24)3/h18,22-26,31,34H,4-17H2,1-3H3/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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate has a molecular weight of 543.77 g/mol, XLogP of 5.06, 7 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-hydroxyethyl)-N-[2-(3-sulfanylidenepyrrolidin-2-yl)ethyl]carbamate is sourced from PubChem (CID 176615071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).