Cinobufotoxin
[CAS# 60113-07-7]

Identification

• Name: Cinobufotoxin
• Synonyms: Bufa-20,22-Dienolide, 16-(Acetyloxy)-3-((8-((4-((Aminoiminomethyl)Amino)-1-Carboxybutyl)Amino)-1,8-Dioxooctyl)Oxy)-14,15-Epoxy-, (3-Beta(S),5-Beta,15-Beta,16-Beta)-; Cino-Bufotoxin; 4-19-00-02840 (Beilstein Handbook Reference)
• Molecular Formula: C₄₀H₅₈N₄O₁₀
• Molecular Weight: 754.92
• CAS Registry Number: 60113-07-7
• SMILES: [C@@]123O[C@@H]1[C@H](OC(=O)C)[C@@H]([C@]2(CCC4C3CC[C@H]5[C@@]4(CC[C@H](OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(O)=O)C5)C)C)C6=CC(OC=C6)=O
• InChI: 1S/C40H58N4O10/c1-23(45)52-34-33(24-16-20-51-32(48)21-24)39(3)18-15-27-28(40(39)35(34)54-40)13-12-25-22-26(14-17-38(25,27)2)53-31(47)11-7-5-4-6-10-30(46)44-29(36(49)50)9-8-19-43-37(41)42/h16,20-21,25-29,33-35H,4-15,17-19,22H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t25-,26+,27?,28?,29?,33+,34-,35-,38+,39-,40-/m1/s1
• InChIKey: JYDJGHJTGIKKPD-JARWKFDMSA-N

Properties

• Density: 1.425g/cm³ (Cal.)