Paecilotoxin

(2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[(4-amino-4-oxobutyl)amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide

Also Known As: Paecilotoxin|LEUCINOSTATIN|Antibiotic A 20668|A 20668 (antibiotic)|A 20668|(2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[(4-amino-4-oxobutyl)amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide|(2S)-N-((13S,16S,22S,25S)-1-amino-29-hydroxy-22-(1-hydroxy-2-methylpropyl)-13,16-diisobutyl-7,7,10,10,19,19,27-heptamethyl-1,6,9,12,15,18,21,24,31-nonaoxo-5,8,11,14,17,20,23-heptaazatritriacontan-25-yl)-4-methyl-1-((S,E)-4-methylhex-2-enoyl)pyrrolidine-2-carboxamide

Molecular Formula	C58H102N10O13
Molecular Weight	1146.7628 g/mol
LogP	2.0865
Topological Polar Surface Area	353.73 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	13
Rotatable Bonds	35
Exact Mass	1146.7628
Monoisotopic Mass	1146.7628
Heavy Atoms	81
Complexity	2212.4382

Chemical Identifiers

CAS Number	39405-64-6
SMILES	CC[C@H](C)/C=C/C(=O)N1CC(C[C@H]1C(=O)N[C@@H](CC(C)CC(CC(=O)CC)O)C(=O)N[C@@H](C(C(C)C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCCC(=O)N)C