Diacetyl agrochelin

CAS	247115-75-9
Description	Diacetyl agrochelin is an acetyl derivative of Agrochelin, which is produced by the fermentation of a marine Agrobacterium sp.
IUPAC Name	(3S)-3-Acetyloxy-3-[(2S,4R)-2-[(4R)-2-(2-acetyloxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2,2-dimethylpropanoic acid
Molecular Weight	550.7
Canonical SMILES	CCCCCC1=C(C(=CC=C1)OC(=O)C)C2=NC(CS2)C3N(C(CS3)C(C(C)(C)C(=O)O)OC(=O)C)C
InChI	InChI=1S/C27H38N2O6S2/c1-7-8-9-11-18-12-10-13-21(34-16(2)30)22(18)24-28-19(14-36-24)25-29(6)20(15-37-25)23(35-17(3)31)27(4,5)26(32)33/h10,12-13,19-20,23,25H,7-9,11,14-15H2,1-6H3,(H,32,33)/t19-,20+,23-,25+/m1/s1
InChI Key	KPIMBUIUWUCKQR-VYVQKFEUSA-N
Purity	95%+
Complexity	866
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Exact Mass	550.21712928
Heavy Atom Count	37
Isomeric SMILES	CCCCCC1=C(C(=CC=C1)OC(=O)C)C2=N[C@H](CS2)[C@H]3N([C@@H](CS3)[C@H](C(C)(C)C(=O)O)OC(=O)C)C
Monoisotopic Mass	550.21712928
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	156 Ų