Tiamulin Fumarate

Synopsis, Chemistry

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Also known as: Tiamulin fumarate, 55297-96-6, Dtxsid901020751, Akos015896409

Molecular Formula

C₃₂H₅₁NO₈S

Molecular Weight

609.8 g/mol

InChI Key

YXQXDXAHCSEVSD-LKNSULBJSA-N

1 2D Structure

Tiamulin Fumarate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-but-2-enedioic acid;[(2R,3S,4S,6R,8S,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

2.1.2 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

2.1.3 InChI Key

YXQXDXAHCSEVSD-LKNSULBJSA-N

2.1.4 Canonical SMILES

CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H](C23CC[C@H](C1([C@H]2C(=O)CC3)C)C)C)O)(C)C=C.C(=C/C(=O)O)\C(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2-(diethylaminoethyl)thioacetoxymutilin

2. 81723 Hfu

3. Dynamutilin

4. Tiamulin

5. Tiamulin Fumarate

6. Tiamulin Fumarate (1:1), (3as-(3aalpha,4beta,5alpha,6alpha,8beta,9alpha,9abeta,10s*))-isomer

7. Tiamulin Hydrochloride

8. Tiamutin

2.2.2 Depositor-Supplied Synonyms

1. Tiamulin Fumarate

2. 55297-96-6

3. Dtxsid901020751

4. Akos015896409

2.3 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₅₁NO₈S
Molecular Weight	609.8 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	12
Exact Mass	609.33353876 g/mol
Monoisotopic Mass	609.33353876 g/mol
Topological Polar Surface Area	167 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	889
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2