AG01CCMN

55297-96-6 | Acetic acid, [[2-(diethylamino)ethyl]thio]-,(3aS,4R,5S,6S,8R,9S,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester, (2E)-2-butenedioate (1:1) (salt)

AG01CCMN

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CAS Number	55297-96-6
Catalog Number	AG01CCMN(AGN-PC-0SJ0IS)
Chemical Name	Acetic acid, [[2-(diethylamino)ethyl]thio]-,(3aS,4R,5S,6S,8R,9S,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester, (2E)-2-butenedioate (1:1) (salt)
EC Number	259-581-6
IUPAC Name	(E)-but-2-enedioic acid;[(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
InChI	InChI=1S/C28H47NO4S.C4H4O4/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28;5-3(6)1-2-4(7)8/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19-,20+,22-,24+,25+,26-,27-,28+;/m1./s1
InChI Key	YXQXDXAHCSEVSD-QETAFFDQSA-N
MDL Number	MFCD27966802
Molecular Formula	C32H51NO8S
Molecular Weight	609.8142
SMILES	O=C(O[C@H]1[C@]([C@H](C)CC2)(C)[C@@](C(CC3)=O)([H])[C@]32[C@@H](C)[C@H](O)[C@](C)(C=C)C1)CSCCN(CC)CC.O=C(O)/C=C/C(O)=O
Synonyms	2-(diethylaminoethyl)thioacetoxymutilin, 81723 HFU, Dynamutilin, tiamulin, tiamulin fumarate, tiamulin fumarate (1:1), (3aS-(3aalpha,4beta,5alpha,6alpha,8beta,9alpha,9abeta,10S*))-isomer, tiamulin hydrochloride, tiamutin, Tiamulin (fumarate), Tiamulinfumarate, TIAMULIN FUMARATE, 55297-96-6, HY-B2060A, AKOS024463787, CS-5236, Acetic acid, [[2-(diethylamino)ethyl]thio]-,(3aS,4R,5S,6S,8R,9S,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester, (2E)-2-butenedioate (1:1) (salt), Dynamutilin, Tiavet, Thiamutilin fumarate, Sandoz 81723hfu, UNII-ION1Q02ZCX, Tiamulin hydrogen fumarate, Tiamulin fumarate [USAN], 81723hfu, Tiamulin fumarate [USAN:USP], C28H47NO4S.C4H4O4, EINECS 259-581-6, SQ 22947, C28-H47-N-O4-S.C4-H4-O4, 14-Deoxy-14-((2-diethylaminoethyl)-mercaptoacetoxy)-mutilin hydrogen fumarate, 14-Desossi-14-((2-dietilaminoetil)mercapto-acetossi)mutilin idrogeno fumarato, 14-Desossi-14-((2-dietilaminoetil)mercapto-acetossi)mutilin idrogeno fumarato [Italian], ((2-(Diethylamino)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,9alpha,9abeta,10S*))-, (E)-2-butenedioate (1:1) (salt), ((2-(Diethylamino)ethyl)thio)acetic acid 8-ester with (3aS,4R,5S,6S,8R,9R,9aR,10R)-octahydro-5,8-dihydroxy-4,6,9,10-tetramethyl-6-vinyl-3a,9-propano-3aH-cyclopentacycloocten-1(4H)-one fumarate (1:1) (salt), Acetic acid, [[2-(diethylamino)ethyl]thio]-, (3aS,4R,5S,6S,8R,9S,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester, (2E)-2-butenedioate (1:1) (salt), Acetic acid, [[2-(diethylamino)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,9alpha,9abeta,10S*)]-, (E)-2-butenedioate (1:1) (,

Complexity	889
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	1
Exact Mass	609.334g/mol
Formal Charge	0
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	609.819g/mol
Monoisotopic Mass	609.334g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	167A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number