(R*,R*)-5,5'-Bis(beta-D-Glucopyranosyloxy)-9,9',10,10'-Tetrahydro-4,4'-Dihydroxy-10,10'-Dioxo[9,9'-Bianthracene]-2,2'-Dicarboxylic Acid, Calcium Salt
[CAS# 52730-36-6]

Identification

• Name: (R*,R*)-5,5'-Bis(beta-D-Glucopyranosyloxy)-9,9',10,10'-Tetrahydro-4,4'-Dihydroxy-10,10'-Dioxo[9,9'-Bianthracene]-2,2'-Dicarboxylic Acid, Calcium Salt
• Synonyms: Calcium 9-[(9R)-2-Carboxylato-4-Hydroxy-10-Oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-9H-Anthracen-9-Yl]-4-Hydroxy-10-Oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-9H-Anthracene-2-Carboxylate; Calcium 9-[(9R)-2-Carboxylato-4-Hydroxy-10-Oxo-5-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-9H-Anthracen-9-Yl]-4-Hydroxy-10-Oxo-5-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-9H-Anthracene-2-Carboxylate; Calcium 9-[(9R)-2-Carboxylato-4-Hydroxy-10-Keto-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-9H-Anthracen-9-Yl]-4-Hydroxy-10-Keto-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-9H-Anthracene-2-Carboxylate
• Molecular Formula: C₄₂H₃₆CaO₂₀
• Molecular Weight: 900.81
• CAS Registry Number: 52730-36-6
• EINECS: 258-140-5
• SMILES: [C@H]6(C2C1=CC(=CC(=C1C(=O)C3=C2C=CC=C3O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)O)C([O-])=O)C5=CC(=CC(=C5C(=O)C7=C6C=CC=C7O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)O)C([O-])=O.[Ca++]
• InChI: 1S/C42H38O20.Ca/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46;/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58);/q;+2/p-2/t23-,24-,25-,26?,31-,32-,35+,36+,37-,38-,41-,42-;/m1./s1
• InChIKey: JQVYZJIFFAHQKX-XHFQBSODSA-L

Properties

• Boiling point: 1144.8°C at 760 mmHg (Cal.)
• Flash point: 348.6°C (Cal.)