Desferri-ferribactin
[CAS# 140198-04-5]

Identification

• Name: Desferri-ferribactin
• Synonyms: 5-[[1-[4-[[(1R)-2-[[(1S)-4-(Acetyl-Hydroxy-Amino)-1-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2,6-Diaminohexanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]-3-Hydroxy-Propanoyl]Carbamoyl]Butyl]-(1-Hydroxy-2-Oxo-3-Piperidyl)Amino]-1-Methyl-2-Oxo-Ethyl]Carbamoyl]-3,4,5,6-Tetrahydropyrimidin-2-Yl]-2-(4-Hydroxyphenyl)Ethyl]Amino]-2-Amino-5-Oxo-Pentanoic Acid; 5-[[1-[4-[[[(1R)-2-[[(1S)-4-(Acetyl-Hydroxyamino)-1-[[[(2R)-2-[[(2S,3R)-2-[[(2S)-2,6-Diamino-1-Oxohexyl]Amino]-3-Hydroxy-1-Oxobutyl]Amino]-3-Hydroxy-1-Oxopropyl]Amino]-Oxomethyl]Butyl]-(1-Hydroxy-2-Oxo-3-Piperidinyl)Amino]-1-Methyl-2-Oxoethyl]Amino]-Oxomethyl]-3,4,5,6-Tetrahydropyrimidin-2-Yl]-2-(4-Hydroxyphenyl)Ethyl]Amino]-2-Amino-5-Oxopentanoic Acid; 5-[[1-[4-[[(1R)-2-[[(1S)-4-(Acetyl-Hydroxy-Amino)-1-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2,6-Diaminohexanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]-3-Hydroxy-Propanoyl]Carbamoyl]Butyl]-(1-Hydroxy-2-Keto-3-Piperidyl)Amino]-2-Keto-1-Methyl-Ethyl]Carbamoyl]-3,4,5,6-Tetrahydropyrimidin-2-Yl]-2-(4-Hydroxyphenyl)Ethyl]Amino]-2-Amino-5-Keto-Valeric Acid
• Molecular Formula: C₄₆H₇₃N₁₃O₁₆
• Molecular Weight: 1064.16
• CAS Registry Number: 140198-04-5
• SMILES: [C@H](N(C1CCCN(O)C1=O)C(=O)[C@H](NC(=O)C2NC(=NCC2)C(NC(=O)CCC(N)C(O)=O)CC3=CC=C(O)C=C3)C)(CCCN(O)C(=O)C)C(=O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@H](O)C)CO
• InChI: 1S/C46H73N13O16/c1-24(51-40(66)31-17-19-50-38(53-31)32(22-27-11-13-28(63)14-12-27)52-36(64)16-15-30(49)46(72)73)44(70)59(35-10-7-21-58(75)45(35)71)34(9-6-20-57(74)26(3)62)42(68)56-41(67)33(23-60)54-43(69)37(25(2)61)55-39(65)29(48)8-4-5-18-47/h11-14,24-25,29-35,37,60-61,63,74-75H,4-10,15-23,47-49H2,1-3H3,(H,50,53)(H,51,66)(H,52,64)(H,54,69)(H,55,65)(H,72,73)(H,56,67,68)/t24-,25-,29+,30?,31?,32?,33-,34+,35?,37+/m1/s1
• InChIKey: FXHLBLCQXZGKBG-ZLMDDTCOSA-N

Properties

• Density: 1.535g/cm³ (Cal.)