Pacidamycin 5
[CAS# 122855-43-0]

Identification

• Name: Pacidamycin 5
• Synonyms: 2-[[[(6S)-2,6-Diamino-3-[[(2S)-2-Amino-3-(3-Hydroxyphenyl)Propanoyl]-Methyl-Amino]-5-Oxo-Heptanoyl]-[(E)-[5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]Amino]-3-Phenyl-Propanoic Acid; 2-[[[[(6S)-2,6-Diamino-3-[[(2S)-2-Amino-3-(3-Hydroxyphenyl)-1-Oxopropyl]-Methylamino]-1,5-Dioxoheptyl]-[(E)-[5-(2,4-Dioxo-1-Pyrimidinyl)-4-Hydroxy-2-Tetrahydrofuranylidene]Methyl]Amino]-Oxomethyl]Amino]-3-Phenylpropanoic Acid; 2-[[[(6S)-2,6-Diamino-3-[[(2S)-2-Amino-3-(3-Hydroxyphenyl)Propanoyl]-Methyl-Amino]-5-Keto-Heptanoyl]-[(E)-[5-(2,4-Diketopyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]Amino]-3-Phenyl-Propionic Acid
• Molecular Formula: C₃₆H₄₄N₈O₁₁
• Molecular Weight: 764.79
• CAS Registry Number: 122855-43-0
• SMILES: [C@@H](N)(C(=O)N(C(C(N)C(=O)N(\C=C/2OC(N1C(=O)NC(=O)C=C1)C(O)C2)C(=O)NC(C(=O)O)CC3=CC=CC=C3)CC(=O)[C@@H](N)C)C)CC4=CC=CC(=C4)O
• InChI: 1S/C36H44N8O11/c1-19(37)27(46)17-26(42(2)31(49)24(38)14-21-9-6-10-22(45)13-21)30(39)32(50)44(35(53)40-25(34(51)52)15-20-7-4-3-5-8-20)18-23-16-28(47)33(55-23)43-12-11-29(48)41-36(43)54/h3-13,18-19,24-26,28,30,33,45,47H,14-17,37-39H2,1-2H3,(H,40,53)(H,51,52)(H,41,48,54)/b23-18+/t19-,24-,25?,26?,28?,30?,33?/m0/s1
• InChIKey: VMCKHEAYHSISAM-RINAREHVSA-N

Properties

• Density: 1.477g/cm³ (Cal.)