6-[(11-Carboxy-4,4,6a,6b,8a,11,14b-Heptamethyl-14-Oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-Dodecahydro-1H-Picen-3-Yl)Oxy]-4-(6-Carboxy-3,4,5-Trihydroxyoxan-2-Yl)Oxy-3,5-Dihydroxyoxane-2-Carboxylic Acid
[CAS# 105038-43-5]

Identification

• Name: 6-[(11-Carboxy-4,4,6a,6b,8a,11,14b-Heptamethyl-14-Oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-Dodecahydro-1H-Picen-3-Yl)Oxy]-4-(6-Carboxy-3,4,5-Trihydroxyoxan-2-Yl)Oxy-3,5-Dihydroxyoxane-2-Carboxylic Acid
• Synonyms: 6-[(11-Carboxy-4,4,6A,6B,8A,11,14B-Heptamethyl-14-Oxo-2,3,4A,5,6,7,8,9,10,12,12A,14A-Dodecahydro-1H-Picen-3-Yl)Oxy]-4-(6-Carboxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl)Oxy-3,5-Dihydroxy-Tetrahydropyran-2-Carboxylic Acid; 6-[(11-Carboxy-4,4,6A,6B,8A,11,14B-Heptamethyl-14-Oxo-2,3,4A,5,6,7,8,9,10,12,12A,14A-Dodecahydro-1H-Picen-3-Yl)Oxy]-4-[(6-Carboxy-3,4,5-Trihydroxy-2-Tetrahydropyranyl)Oxy]-3,5-Dihydroxy-2-Tetrahydropyrancarboxylic Acid; 6-[(11-Carboxy-14-Keto-4,4,6A,6B,8A,11,14B-Heptamethyl-2,3,4A,5,6,7,8,9,10,12,12A,14A-Dodecahydro-1H-Picen-3-Yl)Oxy]-4-(6-Carboxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl)Oxy-3,5-Dihydroxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₄₂H₆₂O₁₆
• Molecular Weight: 822.94
• CAS Registry Number: 105038-43-5
• SMILES: CC15C6(C(=CC(=O)C1C4(C(C(C(OC3OC(C(O)C(OC2OC(C(O)C(O)C2O)C(=O)O)C3O)C(=O)O)CC4)(C)C)CC5)C)C7C(CC6)(CCC(C7)(C(=O)O)C)C)C
• InChI: 1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-27(48)28(26(47)30(58-35)33(51)52)56-34-25(46)23(44)24(45)29(57-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
• InChIKey: KEIFOIQHFNUSQE-UHFFFAOYSA-N

Properties

• Density: 1.437g/cm³ (Cal.)
• Boiling point: 981.844°C at 760 mmHg (Cal.)
• Flash point: 291.573°C (Cal.)