9-[(1R)-1-Ethenyl-1,5-Dimethyl-4-Hexen-1-Yl]-1,2,4,5,6,8-Hexahydro-5-(Hydroxymethyl)-1-Methyl-2-(1-Methylethyl)-(2S,5S)-3H-Pyrrolo[4,3,2-gh]-1,4-Benzodiazonin-3-One
[CAS# 70497-14-2]

Identification

• Name: 9-[(1R)-1-Ethenyl-1,5-Dimethyl-4-Hexen-1-Yl]-1,2,4,5,6,8-Hexahydro-5-(Hydroxymethyl)-1-Methyl-2-(1-Methylethyl)-(2S,5S)-3H-Pyrrolo[4,3,2-gh]-1,4-Benzodiazonin-3-One
• Synonyms: 3H-Pyrrolo(4,3,2-Gh)-1,4-Benzodiazonin-3-One, 9-(1-Ethenyl-1,5-Dimethyl-4-Hexenyl)-1,2,4,5,6,8-Hexahydro-5-(Hydroxymethyl)-1-Methyl-2-(1-Methylethyl)-; Ccris 4044; Lyngbyatoxin
• Molecular Formula: C₂₇H₃₉N₃O₂
• Molecular Weight: 437.62
• CAS Registry Number: 70497-14-2
• SMILES: [C@@H]3(C(N[C@H](CO)CC1=C[NH]C2=C(C=CC(=C12)N3C)[C@@](C=C)(CCC=C(C)C)C)=O)C(C)C
• InChI: 1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25-,27-/m0/s1
• InChIKey: KISDGNGREAJPQR-OICBGKIFSA-N

Properties

• Density: 1.06g/cm³ (Cal.)
• Boiling point: 665.069°C at 760 mmHg (Cal.)
• Flash point: 356.021°C (Cal.)