(7alpha,17alpha)-7-(Acetylthio)-17-hydroxy-3-oxo-pregn-4-ene-21-carboxylic acid gamma-lactone mixt. With 6-chloro-3,4-dihydro-3-(2-methylpropyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
[CAS# 39394-35-9]

Identification

• Name: (7alpha,17alpha)-7-(Acetylthio)-17-hydroxy-3-oxo-pregn-4-ene-21-carboxylic acid gamma-lactone mixt. With 6-chloro-3,4-dihydro-3-(2-methylpropyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
• Synonyms: 3-[(7R,8R,9S,10R,13S,14S)-7-Acetylsulfanyl-17-Hydroxy-10,13-Dimethyl-3-Oxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Propanoic Acid; 6-Chloro-3-Isobutyl-1,1-Dioxo-3,4-Dihydro-2H-Benzo[E][1,2,4]Thiadiazine-7-Sulfonamide; 3-[(7R,8R,9S,10R,13S,14S)-7-(Acetylthio)-17-Hydroxy-10,13-Dimethyl-3-Oxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Propanoic Acid; 6-Chloro-3-Isobutyl-1,1-Dioxo-3,4-Dihydro-2H-Benzo[E][1,2,4]Thiadiazine-7-Sulfonamide; 3-[(7R,8R,9S,10R,13S,14S)-7-(Acetylthio)-17-Hydroxy-3-Keto-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Propionic Acid; 6-Chloro-3-Isobutyl-1,1-Diketo-3,4-Dihydro-2H-Benzo[E][1,2,4]Thiadiazine-7-Sulfonamide
• Molecular Formula: C₃₅H₅₀ClN₃O₉S₃
• Molecular Weight: 788.43
• CAS Registry Number: 39394-35-9
• SMILES: [C@H]24[C@H]1[C@@](C(O)(CC1)CCC(=O)O)(CC[C@@H]2[C@@]3(C(=CC(=O)CC3)C[C@H]4SC(=O)C)C)C.C6=C5[S](=O)(=O)NC(NC5=CC(=C6[S](=O)(=O)N)Cl)CC(C)C
• InChI: 1S/C24H34O5S.C11H16ClN3O4S2/c1-14(25)30-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23,29)11-7-20(27)28;1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h12,17-19,21,29H,4-11,13H2,1-3H3,(H,27,28);4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)/t17-,18-,19+,21+,22-,23-,24?;/m0./s1
• InChIKey: NMHBDMXMDBEDNV-ATJCWOKCSA-N

Properties

• Boiling point: 618.3°C at 760 mmHg (Cal.)
• Flash point: 327.7°C (Cal.)