enopeptin A
[CAS# 139601-96-0]

Identification

• Name: enopeptin A
• Synonyms: (2E,4E,6E,8E,10E)-N'-(2-Hydroxy-5-Oxo-1-Cyclopentenyl)-N-[(1S)-2-[[(3S,4'R,9S)-4'-Methyl-1'-[(2S)-2-[[(2S)-2-Methylaminopropanoyl]Amino]Propanoyl]-2,6,8-Trioxo-Spiro[5-Oxa-1-Azabicyclo[7.3.0]Dodecane-7,2'-Pyrrolidine]-3-Yl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Dodeca-2,4,6,8,10-Pentaenediamide; (2E,4E,6E,8E,10E)-N'-(2-Hydroxy-5-Oxo-1-Cyclopentenyl)-N-[(1S)-2-[[(3S,4'R,9S)-4'-Methyl-1'-[(2S)-2-[[(2S)-2-Methylamino-1-Oxopropyl]Amino]-1-Oxopropyl]-2,6,8-Trioxo-3-Spiro[5-Oxa-1-Azabicyclo[7.3.0]Dodecane-7,2'-Pyrrolidine]Yl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Dodeca-2,4,6,8,10-Pentaenediamide; (2E,4E,6E,8E,10E)-N-[(1S)-1-(Benzyl)-2-Keto-2-[[(3S,4'R,9S)-2,6,8-Triketo-4'-Methyl-1'-[(2S)-2-[[(2S)-2-Methylaminopropanoyl]Amino]Propanoyl]Spiro[5-Oxa-1-Azabicyclo[7.3.0]Dodecane-7,2'-Pyrrolidine]-3-Yl]Amino]Ethyl]-N'-(2-Hydroxy-5-Keto-1-Cyclopentenyl)Dodeca-2,4,6,8,10-Pentaenediamide
• Molecular Formula: C₄₇H₅₇N₇O₁₁
• Molecular Weight: 896.01
• CAS Registry Number: 139601-96-0
• SMILES: [C@@H]45N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)\C=C\C=C\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O)CC2=CC=CC=C2)COC(=O)C3(N(C[C@@H](C3)C)C(=O)[C@@H](NC(=O)[C@@H](NC)C)C)C4=O)CCC5
• InChI: 1S/C47H57N7O11/c1-29-26-47(54(27-29)44(62)31(3)49-42(60)30(2)48-4)41(59)35-19-16-24-53(35)45(63)34(28-65-46(47)64)51-43(61)33(25-32-17-12-11-13-18-32)50-38(57)20-14-9-7-5-6-8-10-15-21-39(58)52-40-36(55)22-23-37(40)56/h5-15,17-18,20-21,29-31,33-35,48,55H,16,19,22-28H2,1-4H3,(H,49,60)(H,50,57)(H,51,61)(H,52,58)/b6-5+,9-7+,10-8+,20-14+,21-15+/t29-,30+,31+,33+,34+,35+,47?/m1/s1
• InChIKey: HQAHGJZJJVGLAM-AIZGLKLGSA-N

Properties

• Density: 1.347g/cm³ (Cal.)
• Boiling point: 1262.355°C at 760 mmHg (Cal.)
• Flash point: 717.246°C (Cal.)