Diethylstilbestrol Bisglucuronide
[CAS# 53915-13-2]

Identification

• Name: Diethylstilbestrol Bisglucuronide
• Synonyms: (2S,3S,4S,5R,6S)-6-[4-[(E)-2-[4-[(2S,3R,4S,5S,6S)-6-Carboxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl]Oxyphenyl]-1-Ethyl-But-1-Enyl]Phenoxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-6-[4-[(E)-2-[4-[[(2S,3R,4S,5S,6S)-6-Carboxy-3,4,5-Trihydroxy-2-Tetrahydropyranyl]Oxy]Phenyl]-1-Ethylbut-1-Enyl]Phenoxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6S)-6-[4-[(E)-4-[4-[(2S,3R,4S,5S,6S)-6-Carboxy-3,4,5-Trihydroxy-Oxan-2-Yl]Oxyphenyl]Hex-3-En-3-Yl]Phenoxy]-3,4,5-Trihydroxy-Oxane-2-Carboxylic Acid
• Molecular Formula: C₃₀H₃₆O₁₄
• Molecular Weight: 620.61
• CAS Registry Number: 53915-13-2
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)OC4=CC=C(C(=C(C3=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)C=C3)\CC)/CC)C=C4
• InChI: 1S/C30H36O14/c1-3-17(13-5-9-15(10-6-13)41-29-23(35)19(31)21(33)25(43-29)27(37)38)18(4-2)14-7-11-16(12-8-14)42-30-24(36)20(32)22(34)26(44-30)28(39)40/h5-12,19-26,29-36H,3-4H2,1-2H3,(H,37,38)(H,39,40)/b18-17+/t19-,20-,21-,22-,23+,24+,25-,26-,29+,30+/m0/s1
• InChIKey: GLYFELVFXJPMLG-QNUMSDSXSA-N

Properties

• Density: 1.525g/cm³ (Cal.)
• Boiling point: 914.57°C at 760 mmHg (Cal.)
• Flash point: 295.954°C (Cal.)