(2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3S,4aR,12bS)-2,3,4A,8,12B-Pentahydroxy-3-Methyl-1,7,12-Trioxo-2,4-Dihydrobenzo[h]Phenanthren-9-Yl]-2-Methyloxan-3-Yl]Oxy-7-Oxohepta-1,3,5-Trienyl]-2,5-Dimethyl-1,3-Dioxolane-2-Carboxylic Acid
[CAS# 134861-62-4]

Identification

• Name: (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3S,4aR,12bS)-2,3,4A,8,12B-Pentahydroxy-3-Methyl-1,7,12-Trioxo-2,4-Dihydrobenzo[h]Phenanthren-9-Yl]-2-Methyloxan-3-Yl]Oxy-7-Oxohepta-1,3,5-Trienyl]-2,5-Dimethyl-1,3-Dioxolane-2-Carboxylic Acid
• Synonyms: (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3S,4Ar,12Bs)-2,3,4A,8,12B-Pentahydroxy-3-Methyl-1,7,12-Trioxo-2,4-Dihydrobenzo[H]Phenanthren-9-Yl]-2-Methyl-Tetrahydropyran-3-Yl]Oxy-7-Oxo-Hepta-1,3,5-Trienyl]-2,5-Dimethyl-1,3-Dioxolane-2-Carboxylic Acid; (2S,4S,5S)-4-[(1E,3E,5E)-7-[[(2R,6R)-6-[(2R,3S,4Ar,12Bs)-2,3,4A,8,12B-Pentahydroxy-3-Methyl-1,7,12-Trioxo-2,4-Dihydrobenzo[H]Phenanthren-9-Yl]-2-Methyl-3-Tetrahydropyranyl]Oxy]-7-Oxohepta-1,3,5-Trienyl]-2,5-Dimethyl-1,3-Dioxolane-2-Carboxylic Acid; (2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3S,4Ar,12Bs)-2,3,4A,8,12B-Pentahydroxy-1,7,12-Triketo-3-Methyl-2,4-Dihydrobenzo[H]Phenanthren-9-Yl]-2-Methyl-Tetrahydropyran-3-Yl]Oxy-7-Keto-Hepta-1,3,5-Trienyl]-2,5-Dimethyl-1,3-Dioxolane-2-Carboxylic Acid
• Molecular Formula: C₃₈H₄₀O₁₅
• Molecular Weight: 736.73
• CAS Registry Number: 134861-62-4
• SMILES: [C@@]12(O)[C@@](O)(C[C@](O)([C@@H](O)C1=O)C)C=CC3=C2C(=O)C4=C(C3=O)C(=C(C=C4)[C@@H]6O[C@@H](C(OC(=O)/C=C/C=C/C=C/[C@@H]5O[C@](O[C@H]5C)(C(=O)O)C)CC6)C)O
• InChI: 1S/C38H40O15/c1-18-23(51-26(39)10-8-6-5-7-9-24-19(2)52-36(4,53-24)34(45)46)13-14-25(50-18)20-11-12-21-27(29(20)40)30(41)22-15-16-37(48)17-35(3,47)32(43)33(44)38(37,49)28(22)31(21)42/h5-12,15-16,18-19,23-25,32,40,43,47-49H,13-14,17H2,1-4H3,(H,45,46)/b6-5+,9-7+,10-8+/t18-,19+,23?,24+,25-,32+,35+,36+,37+,38-/m1/s1
• InChIKey: HWMMBHOXHRVLCU-QOUANJGESA-N

Properties

• Density: 1.546g/cm³ (Cal.)
• Boiling point: 941.472°C at 760 mmHg (Cal.)
• Flash point: 291.553°C (Cal.)