Bufalitoxin

(2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid

Also Known As: Bufalitoxin|Bufalin 3-suberylarginate|bufalin-3-suberoyl-L-arginine|3-(N-suberoyl argininyl)bufalin|KST-1A4262|(2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5R,8R,9S,10S,13|(3|A,5|A)-3-{[8-({(1s)-1-carboxy-4-[(diaminomethylidene)amino]butyl}amino)-8-oxooctanoyl]oxy}-14-hydroxybufa-20,22-dienolide|Bufa-20,22-dienolide, 3-((8-((4-((aminoiminomethyl)amino)-1-carboxybutyl)amino)-1,8-dioxooctyl)oxy)-14-hydroxy-, (3beta(S),5beta)-|(2S)-2-(8-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-1-(2-oxo-2H-pyran-5-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-8-oxooctanamido)-5-carbamimidamidopentanoic acid|(2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid|3beta-[[8-[[(S)-4-[(Aminoiminomethyl)amino]-1-carboxybutyl]amino]-1,8-dioxooctyl]oxy]-14-hydroxy-5beta-bufa-20,22-dienolide

Molecular Formula	C38H58N4O8
Molecular Weight	698.4255 g/mol
LogP	4.76
Topological Polar Surface Area	207.54 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	8
Rotatable Bonds	15
Exact Mass	698.4255
Heavy Atoms	50
Complexity	1439.6

Chemical Identifiers

CAS Number	35455-33-5
SMILES	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)OC(=O)CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O