(17beta)-17-Acetoxy-17-Ethynylestra-1(10),2,4-Trien-3-Yl Methyl (5xi)-2,3,4-Tri-O-Acetyl-beta-D-Lyxo-Hexopyranosiduronate
[CAS# 242130-33-2]

Identification

• Name: (17beta)-17-Acetoxy-17-Ethynylestra-1(10),2,4-Trien-3-Yl Methyl (5xi)-2,3,4-Tri-O-Acetyl-beta-D-Lyxo-Hexopyranosiduronate
• Synonyms: Ethynyl Estradiol 17-Acetate 3-(2',3',4'-Tri-O-acetyl)-¦Â-D-glucuronide Methyl Ester; Ethynyl Estradiol 17-Acetate 3-(2',3',4'-Tri-O-acetyl)-β-D-glucuronide Methyl Ester
• Molecular Formula: C₃₅H₄₂O₁₂
• Molecular Weight: 654.70
• CAS Registry Number: 242130-33-2
• SMILES: CC(=O)O[C@@H]1[C@@H]([C@@H](OC([C@H]1OC(=O)C)C(=O)OC)Oc2ccc3c(c2)CC[C@@H]4[C@@H]3CC[C@]5([C@H]4CC[C@]5(C#C)OC(=O)C)C)OC(=O)C
• InChI: 1S/C35H42O12/c1-8-35(47-21(5)39)16-14-27-26-11-9-22-17-23(10-12-24(22)25(26)13-15-34(27,35)6)45-33-31(44-20(4)38)29(43-19(3)37)28(42-18(2)36)30(46-33)32(40)41-7/h1,10,12,17,25-31,33H,9,11,13-16H2,2-7H3/t25-,26-,27+,28+,29+,30?,31+,33-,34+,35+/m1/s1
• InChIKey: ZXMVMOYDVQLQJF-XFKDZLFBSA-N

Properties

• Density: 1.305g/cm³ (Cal.)
• Boiling point: 673.571°C at 760 mmHg (Cal.)
• Flash point: 275.764°C (Cal.)
• Refractive index: 1.565 (Cal.)