[Phenylmethyl-[(2S,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyhexyl]Amino]Methanedithioic Acid
[CAS# 126753-66-0]

Identification

• Name: [Phenylmethyl-[(2S,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyhexyl]Amino]Methanedithioic Acid
• Synonyms: [Phenylmethyl-[(2S,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Hexyl]Amino]Methanedithioic Acid; [Phenylmethyl-[(2S,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-[[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]Hexyl]Amino]Methanedithioic Acid; [Benzyl-[(2S,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Hexyl]Amino]Methanedithioic Acid
• Molecular Formula: C₂₀H₃₁NO₁₀S₂
• Molecular Weight: 509.59
• CAS Registry Number: 126753-66-0
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CN(C(S)=S)CC2=CC=CC=C2)O)O
• InChI: 1S/C20H31NO10S2/c22-8-12(25)18(31-19-17(29)16(28)15(27)13(9-23)30-19)14(26)11(24)7-21(20(32)33)6-10-4-2-1-3-5-10/h1-5,11-19,22-29H,6-9H2,(H,32,33)/t11-,12+,13+,14+,15-,16-,17+,18+,19-/m0/s1
• InChIKey: JGRGMNUUTJDQJK-GSKLIESDSA-N

Properties

• Density: 1.581g/cm³ (Cal.)
• Boiling point: 834.038°C at 760 mmHg (Cal.)
• Flash point: 458.21°C (Cal.)