AG003NNW

63428-13-7 | Acetylisovaleryltylosin Tartrate

AG003NNW

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CAS Number	63428-13-7
Catalog Number	AG003NNW(AGN-PC-0T8F1Y)
Chemical Name	Acetylisovaleryltylosin Tartrate
IUPAC Name	[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid
InChI	InChI=1S/C53H87NO19.C4H6O6/c1-16-39-36(26-65-52-49(64-15)48(63-14)47(32(8)68-52)71-40(59)21-27(2)3)22-28(4)17-18-37(57)29(5)23-35(19-20-55)45(30(6)38(58)24-41(60)70-39)73-51-44(61)43(54(12)13)46(31(7)67-51)72-42-25-53(11,62)50(33(9)66-42)69-34(10)56;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,58,61-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/b18-17+,28-22+;/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51-,52-,53-;1-,2-/m11/s1
InChI Key	KWXNNLFPPKMIJU-WRVYPGGXSA-N
MDL Number	MFCD31656805
Molecular Formula	C56H91NO25
Molecular Weight	1178.3134
SMILES	OC(=O)[C@@H]([C@H](C(=O)O)O)O.O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)C)C)O)CC)CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)OC)OC(=O)CC(C)C)
Synonyms	Acetylisovaleryltylosin tartrate, 63428-13-7, AK105039, MFCD21607534, ST24045901, Tylosin 3-acetate 4B-(3-methylbutanoate) (2R,3R)-2,3-dihydroxybutanedioate, TYLVALOSIN TARTRATE, Tylvalosin tartrate [USAN], UNII-AL5667FY0W,

Complexity	2000
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	23
Defined Bond Stereocenter Count	2
Exact Mass	1191.604g/mol
Formal Charge	0
Heavy Atom Count	83
Hydrogen Bond Acceptor Count	26
Hydrogen Bond Donor Count	7
Isotope Atom Count	0
Molecular Weight	1192.353g/mol
Monoisotopic Mass	1191.604g/mol
Rotatable Bond Count	22
Topological Polar Surface Area	366A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number