(7S,12aR)-2-Methyl-5,5-Dioxo-7-(Phenylmethyl)-3,4,6,7,10,11,12,12a-Octahydropyrrolo[1,2-e][1,2,5,8]Thiatriazecine-1,8-Dione
[CAS# 126370-66-9]

Identification

• Name: (7S,12aR)-2-Methyl-5,5-Dioxo-7-(Phenylmethyl)-3,4,6,7,10,11,12,12a-Octahydropyrrolo[1,2-e][1,2,5,8]Thiatriazecine-1,8-Dione
• Synonyms: (7S,12Ar)-7-(Benzyl)-5,5-Diketo-2-Methyl-3,4,6,7,10,11,12,12A-Octahydropyrrolo[1,2-E][1,2,5,8]Thiatriazecine-1,8-Quinone; Cyclo(-Me-Tau-Phe-Pro-); Cyclo(Metau-Phe-Pro)
• Molecular Formula: C₁₇H₂₃N₃O₄S
• Molecular Weight: 365.45
• CAS Registry Number: 126370-66-9
• SMILES: [C@H]13N(C(=O)[C@@H](N[S](=O)(=O)CCN(C1=O)C)CC2=CC=CC=C2)CCC3
• InChI: 1S/C17H23N3O4S/c1-19-10-11-25(23,24)18-14(12-13-6-3-2-4-7-13)16(21)20-9-5-8-15(20)17(19)22/h2-4,6-7,14-15,18H,5,8-12H2,1H3/t14-,15+/m0/s1
• InChIKey: HNKPSCFTSSIEQN-LSDHHAIUSA-N

Properties

• Density: 1.365g/cm³ (Cal.)
• Boiling point: 615.118°C at 760 mmHg (Cal.)
• Flash point: 325.812°C (Cal.)