(2S)-1-[(2S)-4-Amino-2-[[(2S,3R,4S,5R,6R)-5-Hydroxy-6-(Hydroxymethyl)-3,4-Bis[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy]Oxan-2-Yl]Amino]-4-Oxobutanoyl]Pyrrolidine-2-Carboxylic Acid
[CAS# 131088-79-4]

Identification

• Name: (2S)-1-[(2S)-4-Amino-2-[[(2S,3R,4S,5R,6R)-5-Hydroxy-6-(Hydroxymethyl)-3,4-Bis[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy]Oxan-2-Yl]Amino]-4-Oxobutanoyl]Pyrrolidine-2-Carboxylic Acid
• Synonyms: (2S)-1-[(2S)-4-Amino-2-[[(2S,3R,4S,5R,6R)-5-Hydroxy-6-(Hydroxymethyl)-3,4-Bis[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy]Tetrahydropyran-2-Yl]Amino]-4-Oxo-Butanoyl]Pyrrolidine-2-Carboxylic Acid; (2S)-1-[(2S)-4-Amino-2-[[(2S,3R,4S,5R,6R)-5-Hydroxy-6-(Hydroxymethyl)-3,4-Bis[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Amino]-1,4-Dioxobutyl]-2-Pyrrolidinecarboxylic Acid; (2S)-1-[(2S)-4-Amino-2-[[(2S,3R,4S,5R,6R)-5-Hydroxy-6-Methylol-3,4-Bis[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy]Tetrahydropyran-2-Yl]Amino]-4-Keto-Butanoyl]Proline
• Molecular Formula: C₂₇H₄₅N₃O₁₉
• Molecular Weight: 715.66
• CAS Registry Number: 131088-79-4
• SMILES: [C@H]1(C(=O)O)N(CCC1)C([C@@H](N[C@@H]4[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)CO)[C@H](O)[C@H](O4)CO)CC(=O)N)=O
• InChI: 1S/C27H45N3O19/c28-13(34)4-8(24(42)30-3-1-2-9(30)25(43)44)29-23-22(49-27-20(41)18(39)15(36)11(6-32)47-27)21(16(37)12(7-33)45-23)48-26-19(40)17(38)14(35)10(5-31)46-26/h8-12,14-23,26-27,29,31-33,35-41H,1-7H2,(H2,28,34)(H,43,44)/t8-,9-,10+,11+,12+,14+,15+,16+,17-,18-,19+,20+,21-,22+,23-,26+,27-/m0/s1
• InChIKey: KUZDTVFZBWIZGU-TVQLBTJFSA-N

Properties

• Density: 1.734g/cm³ (Cal.)
• Boiling point: 1138.689°C at 760 mmHg (Cal.)
• Flash point: 642.456°C (Cal.)