(2S-(2R*,5R*,9(S*)))-9-(1-Ethenyl-5-Hydroxy-1,5-Dimethyl-3-Hexenyl)-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# 133084-53-4]

Identification

• Name: (2S-(2R*,5R*,9(S*)))-9-(1-Ethenyl-5-Hydroxy-1,5-Dimethyl-3-Hexenyl)-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: Lyngbyatoxin C
• Molecular Formula: C₂₇H₃₉N₃O₃
• Molecular Weight: 453.62
• CAS Registry Number: 133084-53-4
• SMILES: [C@](C1=CC=C2N([C@H](C(=O)N[C@@H](CC3=C[NH]C1=C23)CO)C(C)C)C)(C\C=C\C(O)(C)C)(C=C)C
• InChI: 1S/C27H39N3O3/c1-8-27(6,13-9-12-26(4,5)33)20-10-11-21-22-18(15-28-23(20)22)14-19(16-31)29-25(32)24(17(2)3)30(21)7/h8-12,15,17,19,24,28,31,33H,1,13-14,16H2,2-7H3,(H,29,32)/b12-9+/t19-,24-,27-/m0/s1
• InChIKey: VMLLPMJDAXPWAA-PIKNDIPASA-N

Properties

• Density: 1.105g/cm³ (Cal.)
• Boiling point: 683.572°C at 760 mmHg (Cal.)
• Flash point: 367.211°C (Cal.)