Agrochelin

CAS	247115-74-8
Description	Agrochelin, an alkaloid cytotoxic antibiotic, is produced by the fermentation of a marine Agrobacterium sp.
IUPAC Name	(3S)-3-Hydroxy-3-[(2S,4R)-2-[(4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2,2-dimethylpropanoic acid
Molecular Weight	466.7
Canonical SMILES	CCCCCC1=C(C(=CC=C1)O)C2=NC(CS2)C3N(C(CS3)C(C(C)(C)C(=O)O)O)C
InChI	InChI=1S/C23H34N2O4S2/c1-5-6-7-9-14-10-8-11-17(26)18(14)20-24-15(12-30-20)21-25(4)16(13-31-21)19(27)23(2,3)22(28)29/h8,10-11,15-16,19,21,26-27H,5-7,9,12-13H2,1-4H3,(H,28,29)/t15-,16+,19-,21+/m1/s1
InChI Key	QZBCDLLHQSDFIG-ZEVBXJOLSA-N
Boiling Point	661.1±65.0 °C
Purity	95%+
Density	1.32±0.1 g/cm³
Complexity	660
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Exact Mass	466.19599992
Heavy Atom Count	31
Isomeric SMILES	CCCCCC1=C(C(=CC=C1)O)C2=N[C@H](CS2)[C@H]3N([C@@H](CS3)[C@H](C(C)(C)C(=O)O)O)C
Monoisotopic Mass	466.19599992
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	144 Ų