3beta-(Benzoyloxy)Stigmast-5-En-7-One
[CAS# 59157-67-4]

Identification

• Name: 3beta-(Benzoyloxy)Stigmast-5-En-7-One
• Synonyms: [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-Dimethyl-Hexyl]-10,13-Dimethyl-7-Oxo-1,2,3,4,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Yl] Benzoate; Benzoic Acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-Dimethylhexyl]-10,13-Dimethyl-7-Oxo-1,2,3,4,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Yl] Ester; Benzoic Acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-Dimethyl-Hexyl]-7-Keto-10,13-Dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Yl] Ester
• Molecular Formula: C₃₆H₅₂O₃
• Molecular Weight: 532.81
• CAS Registry Number: 59157-67-4
• SMILES: [C@H]23[C@H]1[C@@]([C@H](CC1)[C@@H](CC[C@H](C(C)C)CC)C)(CC[C@@H]2[C@@]5(C(=CC3=O)C[C@@H](OC(=O)C4=CC=CC=C4)CC5)C)C
• InChI: 1S/C36H52O3/c1-7-25(23(2)3)14-13-24(4)29-15-16-30-33-31(18-20-36(29,30)6)35(5)19-17-28(21-27(35)22-32(33)37)39-34(38)26-11-9-8-10-12-26/h8-12,22-25,28-31,33H,7,13-21H2,1-6H3/t24-,25-,28+,29-,30+,31+,33+,35+,36-/m1/s1
• InChIKey: RGBMKOCZANADPW-VRSBUTFNSA-N

Properties

• Density: 1.063g/cm³ (Cal.)
• Boiling point: 613.795°C at 760 mmHg (Cal.)
• Flash point: 252.435°C (Cal.)