Thymoctonan
[CAS# 107489-37-2]

Identification

• Name: Thymoctonan
• Synonyms: (2S)-2-[[(2S)-2-[[(2S)-6-Amino-2-[[(2S)-1-[2-[[2-[[2-[[(2S)-2-Amino-4-Methyl-Pentanoyl]Amino]-5-Hydroxy-5-Oxo-Pentanoyl]Amino]-4-Hydroxy-4-Oxo-Butanoyl]Amino]Acetyl]Pyrrolidine-2-Carbonyl]Amino]Hexanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-4-Methyl-Pentanoic Acid; (2S)-2-[[(2S)-2-[[(2S)-6-Amino-2-[[[(2S)-1-[2-[[2-[[2-[[(2S)-2-Amino-4-Methyl-1-Oxopentyl]Amino]-5-Hydroxy-1,5-Dioxopentyl]Amino]-4-Hydroxy-1,4-Dioxobutyl]Amino]-1-Oxoethyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxohexyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-4-Methylpentanoic Acid; (2S)-2-[[(2S)-2-[[(2S)-6-Amino-2-[[(2S)-1-[2-[[2-[[2-[[(2S)-2-Amino-4-Methyl-Pentanoyl]Amino]-5-Hydroxy-5-Keto-Pentanoyl]Amino]-4-Hydroxy-4-Keto-Butanoyl]Amino]Acetyl]Pyrrolidine-2-Carbonyl]Amino]Hexanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-4-Methyl-Valeric Acid
• Molecular Formula: C₄₃H₆₇N₉O₁₃
• Molecular Weight: 918.05
• CAS Registry Number: 107489-37-2
• SMILES: [C@H](CC(C)C)(C(NC(CCC(O)=O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)O)=O)=O)N
• InChI: 1S/C43H67N9O13/c1-24(2)19-27(45)37(58)47-29(15-16-35(54)55)40(61)50-31(22-36(56)57)38(59)46-23-34(53)52-18-10-14-33(52)42(63)48-28(13-8-9-17-44)39(60)49-30(21-26-11-6-5-7-12-26)41(62)51-32(43(64)65)20-25(3)4/h5-7,11-12,24-25,27-33H,8-10,13-23,44-45H2,1-4H3,(H,46,59)(H,47,58)(H,48,63)(H,49,60)(H,50,61)(H,51,62)(H,54,55)(H,56,57)(H,64,65)/t27-,28-,29?,30-,31?,32-,33-/m0/s1
• InChIKey: NYJVPTKMDYSZDU-ABOUQVDVSA-N

Properties

• Density: 1.285g/cm³ (Cal.)
• Boiling point: 1331.071°C at 760 mmHg (Cal.)
• Flash point: 758.804°C (Cal.)