Bromoacetyltiamulin

[(12R)-4-ethenyl-3-hydroxy-2,4,7,12-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-[(2-bromoacetyl)amino]ethylsulfanyl]acetate

Also Known As: Bromoacetyltiamulin|[(12R)-4-ethenyl-3-hydroxy-2,4,7,12-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-[(2-bromoacetyl)amino]ethylsulfanyl]acetate|Acetic acid, ((2-((bromoacetyl)amino)ethyl)thio)-, 6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester, (3aS-(3aalpha,4beta,5alpha,6alpha,8beta,9beta,9abeta,10S*))-|(3as-(3aalpha,4beta,5alpha,6alpha,8beta,9beta,9abeta,10s*))-((2-((bromoacetyl)amino)ethyl)thio)-acetic acid 6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3ah-cyclopentacycloocten-8-yl ester|2-Bromo-N-[2-({2-[(6-ethenyl-5-hydroxy-4,6,9,12-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl)oxy]-2-oxoethyl}sulfanyl)ethyl]ethanimidic acid|Bromo-N-{2-[(2-{[(12R)-6-ethenyl-5-hydroxy-4,6,9,12-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl]oxy}-2-oxoethyl)sulfanyl]ethyl}ethanimidic acid

Molecular Formula	C26H40BrNO5S
Molecular Weight	557.181 g/mol
LogP	4.8
Topological Polar Surface Area	118.0 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	6
Rotatable Bonds	9
Exact Mass	557.181
Monoisotopic Mass	557.181
Heavy Atoms	34
Complexity	823.0

Chemical Identifiers

CAS Number	76298-40-3
SMILES	C[C@@H]1CCC2(C(CC(C(C(C13C2C(=O)CC3)C)O)(C)C=C)OC(=O)CSCCNC(=O)CBr)C
InChIKey	BFVZMKJRPHKXGG-YDTJOWTPSA-N