5alpha-Stigmastane-3beta,5,6beta-Triol 3-Benzoate
[CAS# 59297-18-6]

Identification

• Name: 5alpha-Stigmastane-3beta,5,6beta-Triol 3-Benzoate
• Synonyms: [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-Dimethyl-Hexyl]-5,6-Dihydroxy-10,13-Dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl] Benzoate; Benzoic Acid [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-Dimethylhexyl]-5,6-Dihydroxy-10,13-Dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl] Ester; Benzoic Acid [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-Ethyl-1,5-Dimethyl-Hexyl]-5,6-Dihydroxy-10,13-Dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl] Ester
• Molecular Formula: C₃₆H₅₆O₄
• Molecular Weight: 552.84
• CAS Registry Number: 59297-18-6
• SMILES: [C@@H]1(CC[C@]3([C@](C1)([C@@H](C[C@H]4[C@@H]2CC[C@H]([C@@H](CC[C@@H](CC)C(C)C)C)[C@@]2(C)CC[C@H]34)O)O)C)OC(C5=CC=CC=C5)=O
• InChI: 1S/C36H56O4/c1-7-25(23(2)3)14-13-24(4)29-15-16-30-28-21-32(37)36(39)22-27(40-33(38)26-11-9-8-10-12-26)17-20-35(36,6)31(28)18-19-34(29,30)5/h8-12,23-25,27-32,37,39H,7,13-22H2,1-6H3/t24-,25-,27+,28+,29-,30+,31+,32-,34-,35-,36+/m1/s1
• InChIKey: ICXVTVDXKXOCCK-VMTMXRMOSA-N

Properties

• Density: 1.091g/cm³ (Cal.)
• Boiling point: 614.223°C at 760 mmHg (Cal.)
• Flash point: 181.079°C (Cal.)