Mono-O-acetylvallaroside
[CAS# 4356-53-0]

Identification

• Name: Mono-O-acetylvallaroside
• Synonyms: [(2R,3R,4S,5S,6S)-5-Hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-4-Methoxy-6-Methyl-Tetrahydropyran-3-Yl] Acetate; Acetic Acid [(2R,3R,4S,5S,6S)-5-Hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-4-Methoxy-6-Methyl-3-Tetrahydropyranyl] Ester; Acetic Acid [(2R,3R,4S,5S,6S)-5-Hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-17-(5-Keto-2H-Furan-3-Yl)-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-4-Methoxy-6-Methyl-Tetrahydropyran-3-Yl] Ester
• Molecular Formula: C₃₂H₄₈O₉
• Molecular Weight: 576.73
• CAS Registry Number: 4356-53-0
• SMILES: [C@H]14[C@@H]([C@@]3([C@H](CC1)C[C@@H](O[C@@H]2O[C@H]([C@H](O)[C@H](OC)[C@H]2OC(=O)C)C)CC3)C)CC[C@]5([C@]4(O)CC[C@@H]5C6=CC(OC6)=O)C
• InChI: 1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27-,28+,29-,30-,31+,32-/m0/s1
• InChIKey: UYQMTWMXBKEHJQ-CNJUQUCXSA-N

Properties

• Density: 1.261g/cm³ (Cal.)
• Boiling point: 693.669°C at 760 mmHg (Cal.)
• Flash point: 217.166°C (Cal.)