(17alpha)-3beta,21-Dihydroxy-5beta-Pregn-14-En-20-One 3-Acetate 21-Iodoacetate
[CAS# 67462-38-8]

Identification

• Name: (17alpha)-3beta,21-Dihydroxy-5beta-Pregn-14-En-20-One 3-Acetate 21-Iodoacetate
• Synonyms: [2-[(3S,5R,8R,9S,10S,13R,17R)-3-Acetoxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Oxo-Ethyl] 2-Iodoacetate; 2-Iodoacetic Acid [2-[(3S,5R,8R,9S,10S,13R,17R)-3-Acetoxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Oxoethyl] Ester; 2-Iodoacetic Acid [2-[(3S,5R,8R,9S,10S,13R,17R)-3-Acetoxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Keto-Ethyl] Ester
• Molecular Formula: C₂₅H₃₅IO₅
• Molecular Weight: 542.45
• CAS Registry Number: 67462-38-8
• SMILES: [C@@H]23[C@H](C1=CC[C@H]([C@]1(CC2)C)C(=O)COC(=O)CI)CC[C@H]4[C@@]3(CC[C@H](OC(=O)C)C4)C
• InChI: 1S/C25H35IO5/c1-15(27)31-17-8-10-24(2)16(12-17)4-5-18-19-6-7-21(22(28)14-30-23(29)13-26)25(19,3)11-9-20(18)24/h6,16-18,20-21H,4-5,7-14H2,1-3H3/t16-,17+,18+,20+,21+,24+,25+/m1/s1
• InChIKey: NJKGZXUYWKVOJB-VKCKQSRKSA-N

Properties

• Density: 1.417g/cm³ (Cal.)
• Boiling point: 569.651°C at 760 mmHg (Cal.)
• Flash point: 298.314°C (Cal.)