(14beta,17R)-3beta,14,21-Trihydroxy-5beta-Pregnan-20-One 3-Acetate 21-Iodoacetate
[CAS# 67462-34-4]

Identification

• Name: (14beta,17R)-3beta,14,21-Trihydroxy-5beta-Pregnan-20-One 3-Acetate 21-Iodoacetate
• Synonyms: [2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-Acetoxy-14-Hydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Oxo-Ethyl] 2-Iodoacetate; 2-Iodoacetic Acid [2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-Acetoxy-14-Hydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Oxoethyl] Ester; 2-Iodoacetic Acid [2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-Acetoxy-14-Hydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Keto-Ethyl] Ester
• Molecular Formula: C₂₅H₃₇IO₆
• Molecular Weight: 560.47
• CAS Registry Number: 67462-34-4
• SMILES: [C@@H]1(CC[C@]3([C@@H](C1)CC[C@H]4[C@]2(CC[C@@H](C(COC(=O)CI)=O)[C@@]2(C)CC[C@H]34)O)C)OC(=O)C
• InChI: 1S/C25H37IO6/c1-15(27)32-17-6-9-23(2)16(12-17)4-5-19-18(23)7-10-24(3)20(8-11-25(19,24)30)21(28)14-31-22(29)13-26/h16-20,30H,4-14H2,1-3H3/t16-,17+,18+,19-,20+,23+,24-,25+/m1/s1
• InChIKey: UPUSNFWHNRURSM-XDWZTKLASA-N

Properties

• Density: 1.447g/cm³ (Cal.)
• Boiling point: 588.665°C at 760 mmHg (Cal.)
• Flash point: 309.813°C (Cal.)