Aureofacin

2-[[22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid

Also Known As: Aureofacin|2-[[(4E,6E,8Z,10Z,12E,14E,16E)-18-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyl-oxan-2-yl]oxy-20,22,26,28,30,32,36-heptahydroxy-2-[5-hydroxy-7-(4-methylaminophenyl)-7-oxo-heptan-2-yl]-3-methyl-24,34,38-trioxo-1-oxacyclooctatriaconta-4,6,8,10,12,14,16-hept|2-[[22-[(3S,4R,5S,6R)-4-amino-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-4,8,10,12,14,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-37-methyl-2,6,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carbonyl]amino]acetic acid

Molecular Formula	C62H91N3O19
Molecular Weight	1181.6246 g/mol
LogP	2.9799
Topological Polar Surface Area	382.49 Ų
Hydrogen Bond Donors	13
Hydrogen Bond Acceptors	20
Rotatable Bonds	13
Exact Mass	1181.6246
Monoisotopic Mass	1181.6246
Heavy Atoms	84
Complexity	2423.4414

Chemical Identifiers

CAS Number	39390-53-9
SMILES	C[C@H]1[C@H]([C@@H]([C@H](OC1OC2CC(C(C(CC(=O)CC(CC(CC(CC(CC(=O)CC(CC(=O)OC(C(C=CC=CC=CC=CC=CC=CC=C2)C)C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)C(=O)NCC(=O)O)O)C)O)N