Rotihibin A
[CAS 142689-34-7]

Identification

• Name: Rotihibin A
• Synonyms: (2S,3S)-N'-[2-Amino-4-[[(2S,3S)-2-Amino-3-Hydroxy-Butanoyl]Amino]Butanoyl]-N'-[(1S)-3-Amino-1-(Hydroxymethyl)-3-Oxo-Propyl]-3-[[(2S)-2-[[(2R)-2-[[(Z)-Dec-2-Enoyl]Amino]-5-Ureido-Pentanoyl]Amino]-3-Hydroxy-Propanoyl]Amino]-2-Hydroxy-Butanediamide; (2S,3S)-N'-[2-Amino-4-[[(2S,3S)-2-Amino-3-Hydroxy-1-Oxobutyl]Amino]-1-Oxobutyl]-N'-[(1S)-3-Amino-1-(Hydroxymethyl)-3-Oxopropyl]-2-Hydroxy-3-[[(2S)-3-Hydroxy-1-Oxo-2-[[(2R)-1-Oxo-2-[[(Z)-1-Oxodec-2-Enyl]Amino]-5-Ureidopentyl]Amino]Propyl]Amino]Butanediamide; (2S,3S)-N'-[2-Amino-4-[[(2S,3S)-2-Amino-3-Hydroxy-Butanoyl]Amino]Butanoyl]-N'-[(1S)-3-Amino-3-Keto-1-Methylol-Propyl]-3-[[(2S)-2-[[(2R)-2-[[(Z)-Dec-2-Enoyl]Amino]-5-Ureido-Pentanoyl]Amino]-3-Hydroxy-Propanoyl]Amino]-2-Hydroxy-Succinamide
• Molecular Formula: C₃₅H₆₃N₁₁O₁₃
• Molecular Weight: 845.95
• CAS Registry Number: 142689-34-7
• SMILES: [C@H](C(=O)N([C@@H](CC(=O)N)CO)C(C(CCNC([C@@H](N)[C@H](C)O)=O)N)=O)(NC([C@@H](NC([C@H](NC(\C=C/CCCCCCC)=O)CCCNC(N)=O)=O)CO)=O)[C@@H](C(N)=O)O
• InChI: 1S/C35H63N11O13/c1-3-4-5-6-7-8-9-12-25(51)43-22(11-10-14-42-35(40)59)30(54)44-23(18-48)31(55)45-27(28(52)29(39)53)34(58)46(20(17-47)16-24(37)50)33(57)21(36)13-15-41-32(56)26(38)19(2)49/h9,12,19-23,26-28,47-49,52H,3-8,10-11,13-18,36,38H2,1-2H3,(H2,37,50)(H2,39,53)(H,41,56)(H,43,51)(H,44,54)(H,45,55)(H3,40,42,59)/b12-9-/t19-,20-,21?,22+,23-,26-,27-,28-/m0/s1
• InChIKey: BWAAITPBWDKLCD-IGQYSGFQSA-N

Properties

• Density: 1.329g/cm³ (Cal.)
• Boiling point: 1319.129°C at 760 mmHg (Cal.)
• Flash point: 751.582°C (Cal.)