2-{4-[(5xi)-beta-L-lyxo-Hexopyranuronosyloxy]phenyl}-3-{4-[2-(1-piperidinyl)ethoxy]benzoyl}-1-benzothiophen-6-yl (5xi)-beta-D-lyxo-hexopyranosiduronic acid
[CAS# 182507-20-6]

Identification

• Name: 2-{4-[(5xi)-beta-L-lyxo-Hexopyranuronosyloxy]phenyl}-3-{4-[2-(1-piperidinyl)ethoxy]benzoyl}-1-benzothiophen-6-yl (5xi)-beta-D-lyxo-hexopyranosiduronic acid
• Synonyms: Raloxifene 6,4'-Bis-¦Â-D-glucuronide; Raloxifene 6,4'-Bis-β-D-glucuronide
• Molecular Formula: C₄₀H₄₃NO₁₆S
• Molecular Weight: 825.83
• CAS Registry Number: 182507-20-6
• SMILES: c1cc(ccc1c2c(c3ccc(cc3s2)O[C@H]4[C@H]([C@H]([C@@H](C(O4)C(=O)O)O)O)O)C(=O)c5ccc(cc5)OCCN6CCCCC6)O[C@@H]7[C@@H]([C@@H]([C@H](C(O7)C(=O)O)O)O)O
• InChI: 1S/C40H43NO16S/c42-27(19-4-8-21(9-5-19)53-17-16-41-14-2-1-3-15-41)26-24-13-12-23(55-40-33(48)29(44)31(46)35(57-40)38(51)52)18-25(24)58-36(26)20-6-10-22(11-7-20)54-39-32(47)28(43)30(45)34(56-39)37(49)50/h4-13,18,28-35,39-40,43-48H,1-3,14-17H2,(H,49,50)(H,51,52)/t28-,29+,30-,31+,32-,33+,34?,35?,39+,40-/m1/s1
• InChIKey: PCIAOPAUTIPRHI-BPLPKISHSA-N

Properties

• Density: 1.552g/cm³ (Cal.)
• Boiling point: 1127.775°C at 760 mmHg (Cal.)
• Flash point: 635.856°C (Cal.)
• Refractive index: 1.693 (Cal.)