Bufotoxin
[CAS# 464-81-3]

Identification

• Name: Bufotoxin
• Synonyms: 2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-Acetoxy-14-Hydroxy-10,13-Dimethyl-17-(2-Oxopyran-4-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-8-Oxo-Octanoyl]Amino]-5-Guanidino-Pentanoic Acid; 2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-Acetoxy-14-Hydroxy-10,13-Dimethyl-17-(2-Oxo-4-Pyranyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-1,8-Dioxooctyl]Amino]-5-Guanidinopentanoic Acid; 2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-Acetoxy-14-Hydroxy-17-(2-Ketopyran-4-Yl)-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-8-Keto-Octanoyl]Amino]-5-Guanidino-Valeric Acid
• Molecular Formula: C₄₀H₆₀N₄O₁₀
• Molecular Weight: 756.93
• CAS Registry Number: 464-81-3
• SMILES: [C@@]34(O)C1C([C@@]2([C@H](CC1)C[C@@H](OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(O)=O)CC2)C)CC[C@@]3([C@H]([C@@H](OC(=O)C)C4)C5=CC(OC=C5)=O)C
• InChI: 1S/C40H60N4O10/c1-24(45)53-31-23-40(51)29-13-12-26-22-27(14-17-38(26,2)28(29)15-18-39(40,3)35(31)25-16-20-52-34(48)21-25)54-33(47)11-7-5-4-6-10-32(46)44-30(36(49)50)9-8-19-43-37(41)42/h16,20-21,26-31,35,51H,4-15,17-19,22-23H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t26-,27+,28?,29?,30?,31+,35+,38+,39-,40+/m1/s1
• InChIKey: IHGHEVRUMFTXHS-UQBAYTCGSA-N

Properties

• Density: 1.379g/cm³ (Cal.)