2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol

C25H44N2O — CID 168883408

About 2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol

2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol (PubChem CID 168883408) has the molecular formula C25H44N2O and a molecular weight of 388.64 g/mol. Its IUPAC name is 2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol.

Molecular Properties

• Compound Name: 2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol
• PubChem CID: 168883408
• Molecular Formula: C25H44N2O
• Molecular Weight: 388.64 g/mol
• Exact Mass: 388.35
• IUPAC Name: 2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol
• SMILES: C/C(=N\CCNCCO)C1CCC2C3CCC4CCCCC4(C)C3CCC12C
• InChI: InChI=1S/C25H44N2O/c1-18(27-15-14-26-16-17-28)21-9-10-22-20-8-7-19-6-4-5-12-24(19,2)23(20)11-13-25(21,22)3/h19-23,26,28H,4-17H2,1-3H3/b27-18+
• InChIKey: HSNRFTJDCGZQEV-OVVQPSECSA-N
• XLogP: 5.08
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol?

The IUPAC name of 2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol (CID 168883408) is 2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol.

What is the SMILES notation for 2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol?

The canonical SMILES for 2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol is C/C(=N\CCNCCO)C1CCC2C3CCC4CCCCC4(C)C3CCC12C.

What is the InChIKey of 2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol?

The InChIKey is HSNRFTJDCGZQEV-OVVQPSECSA-N. The full InChI is InChI=1S/C25H44N2O/c1-18(27-15-14-26-16-17-28)21-9-10-22-20-8-7-19-6-4-5-12-24(19,2)23(20)11-13-25(21,22)3/h19-23,26,28H,4-17H2,1-3H3/b27-18+.

What are the key properties of 2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol?

2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol has a molecular weight of 388.64 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylideneamino]ethylamino]ethanol is sourced from PubChem (CID 168883408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).