(2S)-6-Amino-2-[[(2S)-3-(3H-Imidazol-4-Yl)-2-[[2-[(4,5,8-Trihydroxy-9,10-Dioxoanthracen-1-Yl)Amino]Acetyl]Amino]Propanoyl]Amino]Hexanoic Acid
[CAS# 132391-61-8]

Identification

• Name: (2S)-6-Amino-2-[[(2S)-3-(3H-Imidazol-4-Yl)-2-[[2-[(4,5,8-Trihydroxy-9,10-Dioxoanthracen-1-Yl)Amino]Acetyl]Amino]Propanoyl]Amino]Hexanoic Acid
• Synonyms: (2S)-6-Amino-2-[[(2S)-3-(3H-Imidazol-4-Yl)-2-[[2-[(4,5,8-Trihydroxy-9,10-Dioxo-1-Anthryl)Amino]Acetyl]Amino]Propanoyl]Amino]Hexanoic Acid; (2S)-6-Amino-2-[[(2S)-3-(3H-Imidazol-4-Yl)-1-Oxo-2-[[1-Oxo-2-[(4,5,8-Trihydroxy-9,10-Dioxo-1-Anthryl)Amino]Ethyl]Amino]Propyl]Amino]Hexanoic Acid; (2S)-6-Amino-2-[[(2S)-3-(3H-Imidazol-4-Yl)-2-[[2-[(4,5,8-Trihydroxy-9,10-Diketo-1-Anthryl)Amino]Acetyl]Amino]Propanoyl]Amino]Hexanoic Acid
• Molecular Formula: C₂₈H₃₀N₆O₉
• Molecular Weight: 594.58
• CAS Registry Number: 132391-61-8
• SMILES: [C@H](NC(=O)[C@@H](NC(=O)CNC1=C3C(=C(O)C=C1)C(=O)C2=C(O)C=CC(=C2C3=O)O)CC4=CN=C[NH]4)(CCCCN)C(O)=O
• InChI: 1S/C28H30N6O9/c29-8-2-1-3-15(28(42)43)34-27(41)16(9-13-10-30-12-32-13)33-20(38)11-31-14-4-5-17(35)22-21(14)25(39)23-18(36)6-7-19(37)24(23)26(22)40/h4-7,10,12,15-16,31,35-37H,1-3,8-9,11,29H2,(H,30,32)(H,33,38)(H,34,41)(H,42,43)/t15-,16-/m0/s1
• InChIKey: ODOWVYLQAQARPO-HOTGVXAUSA-N

Properties

• Density: 1.556g/cm³ (Cal.)
• Boiling point: 1131.475°C at 760 mmHg (Cal.)
• Flash point: 638.093°C (Cal.)