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Tiamulin Fumarate

CAT: 1596-AR-T02011Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T02011Size:250 Units
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CAS Number
55297-96-6
Synonyms
(3aR,4R,5R,7S,8S,9R,9aS,12R) -8-hydroxy-4,7,9,12-tetramethyl-3-oxo-7-vinyldecahydro-4,9a-propanocyclopenta[8]annulen-5-yl 2- ((2- (diethylamino) ethyl) thio) acetate fumarate; (3aS,4R,5S,6S,8R,9S,9aR,10R) -2-[[2- (Diethylamino) ethyl]thio]acetic Acid 6-Ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl Ester (2E) -2-Butenedioate; SQ-22947; Denagard; Dynamutilin; Tiamutin; Tiavet
Molecular Formula
C28H47NO4S. C4H4O4
Molecular Weight
493.76 116.07
API Name
Tiamulin

Chemical Information

Tiamulin Fumarate

See also: Tiamulin (has active moiety).

CAS Number55297-96-6
PubChem CID23725049
IUPAC Name(E)-but-2-enedioic acid;[(1S,2R,3S,4S,6R,7R,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
Molecular FormulaC32H51NO8S
Molecular Weight609.8
Topological Polar Surface Area167
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count42
Formal Charge0
Complexity888
SMILES
CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C.C(=C/C(=O)O)\C(=O)O
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
InChIKey
YXQXDXAHCSEVSD-GCYNEOGWSA-N
Chemical Structure
2D Structure
2D structure of Tiamulin Fumarate
CAS: 55297-96-6
CID: 23725049
Formula: C32H51NO8S
MW: 609.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight609.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass609.33353876
Monoisotopic Mass609.33353876
Topological Polar Surface Area167 Ų
Heavy Atom Count42
Formal Charge0
Complexity888
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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