| 2D Structure | |
| CID | 20054854 |
| IUPAC Name | (2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| InChI | InChI=1S/C40H60N4O10/c1-24(45)53-31-22-40(51)29-14-13-26-21-27(16-18-38(26,2)28(29)17-19-39(40,3)35(31)25-12-15-33(47)52-23-25)54-34(48)11-7-5-4-6-10-32(46)44-30(36(49)50)9-8-20-43-37(41)42/h12,15,23,26-31,35,51H,4-11,13-14,16-22H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t26-,27+,28+,29-,30+,31+,35+,38+,39-,40+/m1/s1 |
| InChI Key | HDTHCLKLBSPBIS-JBXNKDOXSA-N |
| Canonical SMILES | None |
| Isomeric SMILES | None |
| Molecular Formula | C40H60N4O10 |
| Molecular Weight | 756.9 |
| synonyms | ['Bufotoxin', 'Vulgarobufotoxin', 'Regularo-bufotoxin', '464-81-3', 'Bufotalin 3-suberoylarginine ester', 'L30U3VAH5C', '(2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid', '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', '(2S)-2-((8-(((3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-3-yl)oxy)-8-oxooctanoyl)amino)-5-(diaminomethylideneamino)pentanoic acid', '(8-(((3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetoxy-14-hydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-8-oxooctanoyl)-L-arginine', 'UNII-L30U3VAH5C', 'BRN 0077579', 'BUFOTOXIN [MI]', '4-18-00-02557 (Beilstein Handbook Reference)', 'orb1698015', 'SCHEMBL3412208', 'SCHEMBL29438479', 'AKOS040750930', '(3.BETA.,5.BETA.,16.BETA.)-16-(ACETYLOXY)-3-((8-(((1S)-4-((AMINOIMINOMETHYL)AMINO)-1-CARBOXYBUTYL)AMINO)-1,8-DIOXOOCTYL)OXY)-14-HYDROXYBUFA-20,22-DIENOLIDE', '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', 'ARGININE, N2-(7-CARBOXYHEPTANOYL)-, N2->3-ESTER WITH 3.BETA.,14,16.BETA.-TRIHYDROXY-5.BETA.-BUFA-20,22-DIENOLIDE 16-ACETATE, L-', 'BUFA-20,22-DIENOLIDE, 16-(ACETYLOXY)-3-((8-(((1S)-4-((AMINOIMINOMETHYL)AMINO)-1-CARBOXYBUTYL)AMINO)-1,8-DIOXOOCTYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.,16.BETA.)-'] |
From Pubchem