(11a)-11-[4-[[2-(1H-Imidazol-4-yl)ethyl]amino]-1,4-dioxobutoxy]-Pregn-4-ene-3,20-dione
[CAS# 69436-84-6]

Identification

• Name: (11a)-11-[4-[[2-(1H-Imidazol-4-yl)ethyl]amino]-1,4-dioxobutoxy]-Pregn-4-ene-3,20-dione
• Synonyms: [(8S,9S,10R,11R,13S,17S)-17-Acetyl-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-11-Yl] 4-[2-(3H-Imidazol-4-Yl)Ethylamino]-4-Oxo-Butanoate; 4-[2-(3H-Imidazol-4-Yl)Ethylamino]-4-Oxobutanoic Acid [(8S,9S,10R,11R,13S,17S)-17-Acetyl-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-11-Yl] Ester; 4-[2-(3H-Imidazol-4-Yl)Ethylamino]-4-Keto-Butyric Acid [(8S,9S,10R,11R,13S,17S)-17-Acetyl-3-Keto-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-11-Yl] Ester
• Molecular Formula: C₃₀H₄₁N₃O₅
• Molecular Weight: 523.67
• CAS Registry Number: 69436-84-6
• SMILES: [C@@H]14[C@H](C3[C@](C[C@H]1OC(=O)CCC(=O)NCCC2=CN=C[NH]2)([C@H](CC3)C(=O)C)C)CCC5=CC(=O)CC[C@]45C
• InChI: 1S/C30H41N3O5/c1-18(34)23-6-7-24-22-5-4-19-14-21(35)10-12-29(19,2)28(22)25(15-30(23,24)3)38-27(37)9-8-26(36)32-13-11-20-16-31-17-33-20/h14,16-17,22-25,28H,4-13,15H2,1-3H3,(H,31,33)(H,32,36)/t22-,23+,24?,25+,28+,29-,30+/m0/s1
• InChIKey: VNERKJGHSVUODX-GHIWEOOYSA-N

Properties

• Density: 1.233g/cm³ (Cal.)
• Boiling point: 779.571°C at 760 mmHg (Cal.)
• Flash point: 425.269°C (Cal.)