myo-Inositol, hexa-3-pyridinecarboxylate, mixt. with 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one tris(2-hydroxyethyl) ether and 4-(2-(methylamino)propyl)phenol sulfate (1:1) (salt)
[CAS# 78920-51-1]

Identification

• Name: myo-Inositol, hexa-3-pyridinecarboxylate, mixt. with 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one tris(2-hydroxyethyl) ether and 4-(2-(methylamino)propyl)phenol sulfate (1:1) (salt)
• Synonyms: 5,7-Bis(2-Hydroxyethoxy)-2-[3-Hydroxy-4-(2-Hydroxyethoxy)Phenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-2-Yl]Oxy-Chromen-4-One; 4-(2-Methylaminopropyl)Phenol; [2,3,4,5,6-Pentakis(Pyridine-3-Carbonyloxy)Cyclohexyl] Pyridine-3-Carboxylate; Sulfuric Acid; 5,7-Bis(2-Hydroxyethoxy)-2-[3-Hydroxy-4-(2-Hydroxyethoxy)Phenyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxymethyl]-2-Tetrahydropyranyl]Oxy]-4-Chromenone; 4-(2-Methylaminopropyl)Phenol
• Molecular Formula: C₈₅H₈₉N₇O₃₆S
• Molecular Weight: 1816.72
• CAS Registry Number: 78920-51-1
• SMILES: [C@@H]4(O[C@@H](OC1=C(OC2=C(C1=O)C(=CC(=C2)OCCO)OCCO)C3=CC(=C(OCCO)C=C3)O)[C@H](O)[C@@H](O)[C@@H]4O)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C.O=[S](O)(O)=O.C6=CC=NC=C6C(OC%11C(OC(=O)C7=CN=CC=C7)C(OC(=O)C8=CN=CC=C8)C(OC(=O)C9=CN=CC=C9)C(OC(=O)C%10=CN=CC=C%10)C%11OC(=O)C%12=CN=CC=C%12)=O.C(C(NC)C)C%13=CC=C(O)C=C%13
• InChI: 1S/C42H30N6O12.C33H42O19.C10H15NO.H2O4S/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27;1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-19(47-9-6-36)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(17(37)10-15)46-8-5-35;1-8(11-2)7-9-3-5-10(12)6-4-9;1-5(2,3)4/h1-24,31-36H;2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3;3-6,8,11-12H,7H2,1-2H3;(H2,1,2,3,4)/t;14-,21+,23-,24+,26+,27-,28+,29+,32+,33-;;/m.0../s1
• InChIKey: WKMVSKLDXSNCDE-WUYIGRECSA-N

Properties

• Boiling point: 897°C at 760 mmHg (Cal.)
• Flash point: 496.3°C (Cal.)