3,4,5-Trihydroxy-6-[4-[6-Hydroxy-3-[4-[2-(1-Piperidyl)Ethoxy]Benzoyl]Benzothiophen-2-Yl]Phenoxy]Tetrahydropyran-2-Carboxylic Acid
[CAS# 182507-22-8]

Identification

• Name: 3,4,5-Trihydroxy-6-[4-[6-Hydroxy-3-[4-[2-(1-Piperidyl)Ethoxy]Benzoyl]Benzothiophen-2-Yl]Phenoxy]Tetrahydropyran-2-Carboxylic Acid
• Synonyms: Raloxifene 4'-Glucuronide
• Molecular Formula: C₃₄H₃₅NO₁₀S
• Molecular Weight: 649.71
• CAS Registry Number: 182507-22-8
• SMILES: OC(=O)C6OC(Oc1ccc(cc1)c3sc2cc(O)ccc2c3C(=O)c5ccc(OCCN4CCCCC4)cc5)C(O)C(O)C6O
• InChI: 1S/C34H35NO10S/c36-21-8-13-24-25(18-21)46-32(20-6-11-23(12-7-20)44-34-30(40)28(38)29(39)31(45-34)33(41)42)26(24)27(37)19-4-9-22(10-5-19)43-17-16-35-14-2-1-3-15-35/h4-13,18,28-31,34,36,38-40H,1-3,14-17H2,(H,41,42)
• InChIKey: VHXYPEXOSLGZKH-UHFFFAOYSA-N

Properties

• Density: 1.445g/cm³ (Cal.)
• Boiling point: 949.632°C at 760 mmHg (Cal.)
• Flash point: 528.118°C (Cal.)
• Refractive index: 1.681 (Cal.)