Neosurugatoxin
[CAS# 80680-43-9]

Identification

• Name: Neosurugatoxin
• Synonyms: D-Myo-Inositol, 5-O-Beta-D-Xylopyranosyl-, 4-(6'-Bromo-1,1',2',3,4,6,8,8A,9,10-Decahydro-6-Hydroxy-6-Methyl-2,2',4-Trioxospiro(Cyclopenta(E)Pyrimido(4,5-B)(1,4)Diazepine-7(2H),3'-(3H)Indole)-8-Carboxylate), (6S-(6Alpha,7Alpha,8Alpha,8Aalpha))-
• Molecular Formula: C₃₀H₃₄BrN₅O₁₅
• Molecular Weight: 784.53
• CAS Registry Number: 80680-43-9
• SMILES: [C@@H]12CNC7=C(N=C1[C@]([C@]5([C@H]2C(=O)OC3C([C@H]([C@@H]([C@@H]([C@@H]3O)O)O)O)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)C(NC6=CC(=CC=C56)Br)=O)(O)C)C(NC(N7)=O)=O
• InChI: 1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)/t8-,11+,12+,14-,15-,16+,17-,18-,19+,20?,21?,26-,29+,30+/m0/s1
• InChIKey: BQGIDCZWFREXJV-IFKJOSTCSA-N

Properties

• Density: 2.26g/cm³ (Cal.)