3-beta,5,14,19,21-Pentahydroxy-5-beta,14-beta-pregnan-20-one 3,19-diacetate 21-(iodoacetate)
[CAS# 19886-64-7]

Identification

• Name: 3-beta,5,14,19,21-Pentahydroxy-5-beta,14-beta-pregnan-20-one 3,19-diacetate 21-(iodoacetate)
• Synonyms: [2-[(3S,5S,8R,9S,10R,13R,14S,17S)-3-Acetoxy-10-(Acetoxymethyl)-5,14-Dihydroxy-13-Methyl-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Oxo-Ethyl] 2-Iodoacetate; 2-Iodoacetic Acid [2-[(3S,5S,8R,9S,10R,13R,14S,17S)-3-Acetoxy-10-(Acetoxymethyl)-5,14-Dihydroxy-13-Methyl-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Oxoethyl] Ester; 2-Iodoacetic Acid [2-[(3S,5S,8R,9S,10R,13R,14S,17S)-3-Acetoxy-10-(Acetoxymethyl)-5,14-Dihydroxy-13-Methyl-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Keto-Ethyl] Ester
• Molecular Formula: C₂₇H₃₉IO₉
• Molecular Weight: 634.50
• CAS Registry Number: 19886-64-7
• SMILES: [C@@H]1(CC[C@]3([C@@](C1)(CC[C@H]4[C@]2(CC[C@H](C(COC(CI)=O)=O)[C@@]2(C)CC[C@H]34)O)O)COC(C)=O)OC(C)=O
• InChI: 1S/C27H39IO9/c1-16(29)36-15-25-9-4-18(37-17(2)30)12-26(25,33)10-6-20-19(25)5-8-24(3)21(7-11-27(20,24)34)22(31)14-35-23(32)13-28/h18-21,33-34H,4-15H2,1-3H3/t18-,19-,20+,21+,24+,25-,26-,27-/m0/s1
• InChIKey: IIKJWHUZSBAFRB-QFEDGDFRSA-N

Properties

• Density: 1.513g/cm³ (Cal.)
• Boiling point: 655.144°C at 760 mmHg (Cal.)
• Flash point: 350.018°C (Cal.)