(3beta,16alpha)-17-{(1S)-1-[(2R,5R)-5-Methyl-2-Piperidinyl]Ethyl}Androst-5-Ene-3,16-Diol
[CAS# 123123-41-1]

Identification

• Name: (3beta,16alpha)-17-{(1S)-1-[(2R,5R)-5-Methyl-2-Piperidinyl]Ethyl}Androst-5-Ene-3,16-Diol
• Synonyms: 16,28-Secosolanid-5-ene-3,16-diol, (3β,16α,25β)-; 22,26-Epiminocholest-5-ene-3,16-diol; Capsimine
• Molecular Formula: C₂₇H₄₅NO₂
• Molecular Weight: 415.65
• CAS Registry Number: 123123-41-1
• SMILES: O[C@@H]2C/C1=C/C[C@@H]4[C@@H]([C@@]1(C)CC2)CC[C@@]5(C([C@@H]([C@@H]3NC[C@H](C)CC3)C)[C@H](O)C[C@@H]45)C
• InChI: 1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23-,24-,25?,26+,27+/m1/s1
• InChIKey: IRRHFODGOMSPEE-MXDZRWKNSA-N

Properties

• Density: 1.098g/cm³ (Cal.)
• Boiling point: 544.249°C at 760 mmHg (Cal.)
• Flash point: 58.956°C (Cal.)
• Refractive index: 1.563 (Cal.)