B3-Tunicamycin

N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methyltetradecanamide

Also Known As: B3-Tunicamycin|Tunicamycin B3|N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methyltetradecanamide|N-[(2S,3R,4R,5R,6R)-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl]-4,5-dihydroxy-3-oxanyl]-13-methyltetradecanamide

Molecular Formula	C38H64N4O16
Molecular Weight	832.4317 g/mol
LogP	-2.2543
Topological Polar Surface Area	311.82 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	16
Rotatable Bonds	21
Exact Mass	832.4317
Monoisotopic Mass	832.4317
Heavy Atoms	58
Complexity	1545.6803

Chemical Identifiers

CAS Number	76544-50-8
SMILES	CC(C)CCCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CC([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O