Saparal
[CAS# 54692-41-0]

Identification

• Name: Saparal
• Synonyms: (2S,3S,4S,5R)-6-[[(3S,4Ar,6Ar,6Bs,8As,12As,14Ar,14Br)-4,4,6A,6B,11,11,14B-Heptamethyl-8A-[(3S,4R,5R,6S)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxycarbonyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R)-6-[[(3S,4Ar,6Ar,6Bs,8As,12As,14Ar,14Br)-4,4,6A,6B,11,11,14B-Heptamethyl-8A-[Oxo-[[(3S,4R,5R,6S)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]Methyl]-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R)-6-[[(3S,4Ar,6Ar,6Bs,8As,12As,14Ar,14Br)-4,4,6A,6B,11,11,14B-Heptamethyl-8A-[(3S,4R,5R,6S)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxycarbonyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₄₂H₆₆O₁₄
• Molecular Weight: 794.98
• CAS Registry Number: 54692-41-0
• SMILES: [C@@H]15[C@]([C@]2(C(=CC1)[C@H]4[C@](CC2)(C(OC3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)CO)=O)CCC(C4)(C)C)C)(CC[C@@H]7[C@@]5(CC[C@H](OC6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)C7(C)C)C)C
• InChI: 1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22-,23-,24+,25-,26-,27+,28-,29-,30-,31+,32-,34?,35?,39-,40+,41+,42-/m0/s1
• InChIKey: YOSRLTNUOCHBEA-ATLBLLJHSA-N

Properties

• Density: 1.372g/cm³ (Cal.)
• Boiling point: 873.286°C at 760 mmHg (Cal.)
• Flash point: 255.646°C (Cal.)