[(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-cyclobutyl-N-[2-(ethylamino)ethyl]carbamate

C30H47N3O3 — CID 176615223

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-cyclobutyl-N-[2-(ethylamino)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-cyclobutyl-N-[2-(ethylamino)ethyl]carbamate (PubChem CID 176615223) has the molecular formula C30H47N3O3 and a molecular weight of 497.72 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-cyclobutyl-N-[2-(ethylamino)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-cyclobutyl-N-[2-(ethylamino)ethyl]carbamate
• PubChem CID: 176615223
• Molecular Formula: C30H47N3O3
• Molecular Weight: 497.72 g/mol
• Exact Mass: 497.36
• 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-cyclobutyl-N-[2-(ethylamino)ethyl]carbamate
• SMILES: CCNCCN(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)C1CCC1
• InChI: InChI=1S/C30H47N3O3/c1-5-31-17-18-33(22-7-6-8-22)28(35)36-32-20(2)25-11-12-26-24-10-9-21-19-23(34)13-15-29(21,3)27(24)14-16-30(25,26)4/h19,22,24-27,31H,5-18H2,1-4H3/b32-20+/t24-,25+,26-,27-,29-,30+/m0/s1
• InChIKey: SZIPEBXMABJGSQ-ZNIHDQFDSA-N
• XLogP: 6.11
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.72
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}

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-cyclobutyl-N-[2-(ethylamino)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-cyclobutyl-N-[2-(ethylamino)ethyl]carbamate (CID 176615223) 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-cyclobutyl-N-[2-(ethylamino)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-cyclobutyl-N-[2-(ethylamino)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-cyclobutyl-N-[2-(ethylamino)ethyl]carbamate is CCNCCN(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)C1CCC1.

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-cyclobutyl-N-[2-(ethylamino)ethyl]carbamate?

The InChIKey is SZIPEBXMABJGSQ-ZNIHDQFDSA-N. The full InChI is InChI=1S/C30H47N3O3/c1-5-31-17-18-33(22-7-6-8-22)28(35)36-32-20(2)25-11-12-26-24-10-9-21-19-23(34)13-15-29(21,3)27(24)14-16-30(25,26)4/h19,22,24-27,31H,5-18H2,1-4H3/b32-20+/t24-,25+,26-,27-,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-cyclobutyl-N-[2-(ethylamino)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-cyclobutyl-N-[2-(ethylamino)ethyl]carbamate has a molecular weight of 497.72 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-cyclobutyl-N-[2-(ethylamino)ethyl]carbamate is sourced from PubChem (CID 176615223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).