(2S,5S)-9-(1,1-Dimethyl-2-Propenyl)-1,2,4,5,6,8-Hexahydro-5-(Hydroxymethyl)-1-Methyl-2-(1-Methylethyl)-3H-Pyrrolo[4,3,2-gh]-1,4-Benzodiazonin-3-One
[CAS# 119375-01-8]

Identification

• Name: (2S,5S)-9-(1,1-Dimethyl-2-Propenyl)-1,2,4,5,6,8-Hexahydro-5-(Hydroxymethyl)-1-Methyl-2-(1-Methylethyl)-3H-Pyrrolo[4,3,2-gh]-1,4-Benzodiazonin-3-One
• Synonyms: Pendolmycin; 3H-Pyrrolo(4,3,2-Gh)-1,4-Benzodiazonin-3-One, 9-(1,1-Dimethyl-2-Propenyl)-1,2,4,5,6,8-Hexahydro-5-(Hydroxymethyl)-1-Methyl-2-(1-Methylethyl)-, (2S-(2R*,5R*))-
• Molecular Formula: C₂₂H₃₁N₃O₂
• Molecular Weight: 369.51
• CAS Registry Number: 119375-01-8
• SMILES: [C@H]3(N(C1=CC=C(C2=C1C(=C[NH]2)C[C@H](NC3=O)CO)C(C=C)(C)C)C)C(C)C
• InChI: 1S/C22H31N3O2/c1-7-22(4,5)16-8-9-17-18-14(11-23-19(16)18)10-15(12-26)24-21(27)20(13(2)3)25(17)6/h7-9,11,13,15,20,23,26H,1,10,12H2,2-6H3,(H,24,27)/t15-,20-/m0/s1
• InChIKey: JPJWIAYMFHOJRY-YWZLYKJASA-N

Properties

• Density: 1.097g/cm³ (Cal.)
• Boiling point: 615.946°C at 760 mmHg (Cal.)
• Flash point: 326.313°C (Cal.)