Telocinobufatoxin

(2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid

Also Known As: Telocinobufatoxin|telocinobufagin-3-O-suberate-arginine|telocinobufagin-3-suberoyl-L-arginine|3-(N-suberoyl argininyl)telocinobufagin|telocinobufagin-3-suberate-arginine ester|Bufa-20,22-dienolide, 3-((8-((4-((aminoiminomethyl)amino)-1-carboxybutyl)amino)-1,8-dioxooctyl)oxy)-5,14-dihydroxy-, (3beta(S),5beta)-|(2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid|(2S)-5-(diaminomethylideneamino)-2-((8-(((3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)-8-oxooctanoyl)amino)pentanoic acid|3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-5,14-dihydroxybufa-20,22-dienolide|3beta-[(8-{[(1S)-4-(Carbamimidoylamino)-1-carboxybutyl]imino}-8-hydroxyoctanoyl)oxy]-5,14-dihydroxy-5beta-bufa-20,22-dienolide

Molecular Formula	C38H58N4O9
Molecular Weight	714.42035 g/mol
LogP	2.8
Topological Polar Surface Area	224.0 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	10
Rotatable Bonds	16
Exact Mass	714.42035
Monoisotopic Mass	714.42035
Heavy Atoms	51
Complexity	1430.0

Chemical Identifiers

CAS Number	72093-20-0
SMILES	C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey	NVQQTFUNFWUIQD-KAQSRPFMSA-N