11-alpha,17-alpha,21-Trihydroxy-16-alpha-methyl-5-alpha-pregnane-3,20-dione 21-acetate 11-(toluene-4-sulphonate)
[CAS# 7645-58-1]

Identification

• Name: 11-alpha,17-alpha,21-Trihydroxy-16-alpha-methyl-5-alpha-pregnane-3,20-dione 21-acetate 11-(toluene-4-sulphonate)
• Synonyms: [2-[(5S,8S,9S,10S,11R,13S,14S,16R,17R)-17-Hydroxy-10,13,16-Trimethyl-11-(4-Methylphenyl)Sulfonyloxy-3-Oxo-2,4,5,6,7,8,9,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Oxo-Ethyl] Acetate; Acetic Acid [2-[(5S,8S,9S,10S,11R,13S,14S,16R,17R)-17-Hydroxy-10,13,16-Trimethyl-11-(4-Methylphenyl)Sulfonyloxy-3-Oxo-2,4,5,6,7,8,9,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Oxoethyl] Ester; Acetic Acid [2-[(5S,8S,9S,10S,11R,13S,14S,16R,17R)-17-Hydroxy-3-Keto-10,13,16-Trimethyl-11-(4-Methylphenyl)Sulfonyloxy-2,4,5,6,7,8,9,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Keto-Ethyl] Ester
• Molecular Formula: C₃₁H₄₂O₈S
• Molecular Weight: 574.73
• CAS Registry Number: 7645-58-1
• EINECS: 231-585-2
• SMILES: [C@]35([C@H]([C@H]2[C@@H]([C@@]1([C@H](CC(=O)CC1)CC2)C)[C@@H](C3)O[S](C4=CC=C(C=C4)C)(=O)=O)C[C@H]([C@@]5(C(COC(=O)C)=O)O)C)C
• InChI: 1S/C31H42O8S/c1-18-6-9-23(10-7-18)40(36,37)39-26-16-30(5)25(14-19(2)31(30,35)27(34)17-38-20(3)32)24-11-8-21-15-22(33)12-13-29(21,4)28(24)26/h6-7,9-10,19,21,24-26,28,35H,8,11-17H2,1-5H3/t19-,21+,24+,25+,26-,28-,29+,30+,31+/m1/s1
• InChIKey: BAOPJFFGWAXPHH-ROZYOPKOSA-N

Properties

• Density: 1.292g/cm³ (Cal.)
• Boiling point: 692.86°C at 760 mmHg (Cal.)
• Flash point: 372.828°C (Cal.)