5-Di-(2'-Tetrahydropyranosyl)Secalonic Acid D
[CAS# 54959-69-2]

Identification

• Name: 5-Di-(2'-Tetrahydropyranosyl)Secalonic Acid D
• Synonyms: Methyl (3S,4R,4Ar)-7-[(5R,6S,10Ar)-1,9-Dihydroxy-10A-Methoxycarbonyl-6-Methyl-8-Oxo-5-Tetrahydropyran-2-Yloxy-6,7-Dihydro-5H-Xanthen-2-Yl]-8,9-Dihydroxy-3-Methyl-1-Oxo-4-Tetrahydropyran-2-Yloxy-3,4-Dihydro-2H-Xanthene-4A-Carboxylate; (3S,4R,4Ar)-7-[(5R,6S,10Ar)-1,9-Dihydroxy-10A-Methoxycarbonyl-6-Methyl-8-Oxo-5-(2-Tetrahydropyranyloxy)-6,7-Dihydro-5H-Xanthen-2-Yl]-8,9-Dihydroxy-3-Methyl-1-Oxo-4-(2-Tetrahydropyranyloxy)-3,4-Dihydro-2H-Xanthene-4A-Carboxylic Acid Methyl Ester; (3S,4R,4Ar)-7-[(5R,6S,10Ar)-10A-Carbomethoxy-1,9-Dihydroxy-8-Keto-6-Methyl-5-Tetrahydropyran-2-Yloxy-6,7-Dihydro-5H-Xanthen-2-Yl]-8,9-Dihydroxy-1-Keto-3-Methyl-4-Tetrahydropyran-2-Yloxy-3,4-Dihydro-2H-Xanthene-4A-Carboxylic Acid Methyl Ester
• Molecular Formula: C₄₂H₄₆O₁₆
• Molecular Weight: 806.82
• CAS Registry Number: 54959-69-2
• SMILES: [C@H]3(OC1OCCCC1)[C@@]2(OC8=C(C(=C2C(=O)C[C@@H]3C)O)C(=C(C7=C(O)C6=C(O[C@]5([C@H](OC4OCCCC4)[C@H](CC(=O)C5=C6O)C)C(OC)=O)C=C7)C=C8)O)C(OC)=O
• InChI: 1S/C42H46O16/c1-19-17-23(43)31-35(47)29-25(57-41(31,39(49)51-3)37(19)55-27-9-5-7-15-53-27)13-11-21(33(29)45)22-12-14-26-30(34(22)46)36(48)32-24(44)18-20(2)38(42(32,58-26)40(50)52-4)56-28-10-6-8-16-54-28/h11-14,19-20,27-28,37-38,45-48H,5-10,15-18H2,1-4H3/t19-,20-,27?,28?,37+,38+,41+,42+/m0/s1
• InChIKey: ZEKDALNPHROOQM-NMCHXRFNSA-N

Properties

• Density: 1.512g/cm³ (Cal.)
• Boiling point: 907.803°C at 760 mmHg (Cal.)
• Flash point: 273.164°C (Cal.)