(1R,3aS,3bS,7S,9aR,9bS,11aR)-7-Hydroxy-9a,11a-Dimethyl-1-(6-Methylheptan-2-Yl)-1,2,3,3a,3b,5,7,8,9,9b,10,11-Dodecahydrocyclopenta[I]Phenanthridin-4-One
[CAS# 111300-81-3]

Identification

• Name: (1R,3aS,3bS,7S,9aR,9bS,11aR)-7-Hydroxy-9a,11a-Dimethyl-1-(6-Methylheptan-2-Yl)-1,2,3,3a,3b,5,7,8,9,9b,10,11-Dodecahydrocyclopenta[I]Phenanthridin-4-One
• Synonyms: (1R,3As,3Bs,7S,9Ar,9Bs,11Ar)-1-(1,5-Dimethylhexyl)-7-Hydroxy-9A,11A-Dimethyl-1,2,3,3A,3B,5,7,8,9,9B,10,11-Dodecahydrocyclopenta[I]Phenanthridin-4-One; 6-Azacholest-4-En-3-Ol-7-One; 6-Azacholesterol
• Molecular Formula: C₂₆H₄₃NO₂
• Molecular Weight: 401.63
• CAS Registry Number: 111300-81-3
• SMILES: [C@H]24[C@H]1[C@@]([C@H](CC1)C(CCCC(C)C)C)(CC[C@@H]2[C@@]3(C(=C[C@@H](O)CC3)NC4=O)C)C
• InChI: 1S/C26H43NO2/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-25(19,20)4)26(5)13-11-18(28)15-22(26)27-24(23)29/h15-21,23,28H,6-14H2,1-5H3,(H,27,29)/t17?,18-,19+,20-,21-,23-,25+,26+/m0/s1
• InChIKey: PXMSFBUTEONYPF-IIXLLSPNSA-N

Properties

• Density: 1.058g/cm³ (Cal.)
• Boiling point: 558.257°C at 760 mmHg (Cal.)
• Flash point: 291.424°C (Cal.)