Vulgarobufotoxin

Molecular Formula: C₄₀H₆₀N₄O₁₀

InChI: InChI=1/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+,28u,29u,30u,31+,35+,38+,39-,40+/m1/s1/f/h44,49H,41-42H2

InChIKey: InChIKey=IHGHEVRUMFTXHS-SASQGTKPDI
SMILES: CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC=C5)C)C)OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)O

Names:
    BRN 0077579
    Bufotalin 3-suberoylarginine ester
    Bufotoxin
    Regularo-bufotoxin
    Vulgarobufotoxin
    2-[7-[[(3S,5R,10S,13R,14S,16S,17S)-16-acetyloxy-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]oxycarbonyl]heptanoylamino]-5-(diaminomethylideneamino)pentanoic acid
    4-18-00-02557 (Beilstein Handbook Reference)
    464-81-3
    5-beta-Bufa-20,22-dienolide, 3-beta,14,16-beta-trihydroxy-, 16-acetate, 3-N(sup 2)-esterwith N(sup 2)-(7-carboxyheptanoyl)-L-arginine
    5-beta-BUFA-20,22-DIENOLIDE, 3-beta,14,16-beta-TRIHYDROXY-, 16-ACETATE, 3-N(sup

Registries:
    PubChem CID 10052
    PubChem ID 153286