Rohdeilitorin
[CAS# 96563-00-7]

Identification

• Name: Rohdeilitorin
• Synonyms: (2S)-N-[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-2-[[(1S)-2-[[(1S)-1-Carbamoyl-3-Methylsulfanyl-Propyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Oxo-Ethyl]Amino]-2-Oxo-Ethyl]Carbamoyl]-2-Hydroxy-Propyl]Amino]-1-Methyl-2-Oxo-Ethyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Oxo-Ethyl]Carbamoyl]-2-Methyl-Butyl]-5-Oxo-Pyrrolidine-2-Carboxamide; (2S)-N-[(1S)-1-[[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[[2-[[(1S)-2-[[(1S)-2-[[(1S)-1-Carbamoyl-3-(Methylthio)Propyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Oxoethyl]Amino]-2-Oxoethyl]Amino]-Oxomethyl]-2-Hydroxypropyl]Amino]-1-Methyl-2-Oxoethyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Oxoethyl]Amino]-Oxomethyl]-2-Methylbutyl]-5-Oxo-2-Pyrrolidinecarboxamide; (2S)-N-[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-2-[[(1S)-1-(Benzyl)-2-[[(1S)-1-Carbamoyl-3-(Methylthio)Propyl]Amino]-2-Keto-Ethyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Carbamoyl]-2-Hydroxy-Propyl]Amino]-2-Keto-1-Methyl-Ethyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Keto-Ethyl]Carbamoyl]-2-Methyl-Butyl]-5-Keto-Pyrrolidine-2-Carboxamide
• Molecular Formula: C₅₁H₆₉N₁₃O₁₁S
• Molecular Weight: 1072.25
• CAS Registry Number: 96563-00-7
• SMILES: [C@@H](CC1=C[NH]C2=CC=CC=C12)(NC(=O)[C@H](C(C)CC)NC(=O)[C@H]3NC(CC3)=O)C(N[C@H](C(N[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(N[C@@H](CCSC)C(N)=O)=O)CC4=CC=CC=C4)=O)CC5=CN=C[NH]5)=O)[C@@H](C)O)=O)C)=O
• InChI: 1S/C51H69N13O11S/c1-6-27(2)42(63-46(70)36-16-17-40(66)58-36)51(75)62-38(21-31-23-54-34-15-11-10-14-33(31)34)47(71)57-28(3)45(69)64-43(29(4)65)50(74)55-25-41(67)59-39(22-32-24-53-26-56-32)49(73)61-37(20-30-12-8-7-9-13-30)48(72)60-35(44(52)68)18-19-76-5/h7-15,23-24,26-29,35-39,42-43,54,65H,6,16-22,25H2,1-5H3,(H2,52,68)(H,53,56)(H,55,74)(H,57,71)(H,58,66)(H,59,67)(H,60,72)(H,61,73)(H,62,75)(H,63,70)(H,64,69)/t27?,28-,29+,35-,36-,37-,38-,39-,42-,43-/m0/s1
• InChIKey: NMFJABRQXAWSEW-FDPISEIISA-N

Properties

• Density: 1.329g/cm³ (Cal.)
• Boiling point: 1628.761°C at 760 mmHg (Cal.)
• Flash point: 938.841°C (Cal.)