chempirical

Tiamulin fumarate

C32H51NO8SCAS 55297-96-6609.82 g/mol

Open in Covalent MOL file
NSOOOHOOOHOHO
AlcoholAlkeneCarboxylic acidEsterKetoneSulfideTertiary amine

Properties

Molecular formula
C32H51NO8S
Molar mass
609.82 g/mol
Exact mass
609.3335 Da
logP
4.68Crippen estimate
Polar surface area
141.4 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
11
Stereocentres
R, S, S, R, S, R, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
55297-96-6
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
InChIKey
YXQXDXAHCSEVSD-GCYNEOGWSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

15 names · show all
  • Acetic acid, 2-[[2-(diethylamino)ethyl]thio]-, (3aS,4R,5S,6S,8R,9R,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)
  • 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-(3aα,4β,5α,6α,8β,9α,9aβ,10S*)]-, (E)-2-butenedioate (1:1) (salt)
  • Acetic acid, [[2-(diethylamino)ethyl]thio]-, (3aS,4R,5S,6S,8R,9R,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)
  • 3a,9-Propano-3aH-cyclopentacyclooctene, acetic acid deriv.
  • 14-Deoxy-14-[(2-diethylaminoethyl)-mercaptoacetoxy]mutilin hydrogen fumarate
  • Sandoz 81723hfu
  • 81723Hfu
  • SQ 22947
  • Tiamutin
  • Dynamutilin
  • Tiamulin hydrogen fumarate
  • Tiavet
  • Thiamutilin fumarate
  • Tiamupharm
  • Vievitin

Work with Tiamulin fumarate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fumaric acid110-17-8Free acid Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined Tiamulin55297-95-5Free base Iron(II) fumarate141-01-5Salt Enalapril maleate76095-16-4Salt, diastereomer Chlorpheniramine maleate113-92-8Salt, stereo not defined Timolol maleate26921-17-5Salt, diastereomer Pyrilamine maleate59-33-6Salt, stereo not defined Sodium fumarate5873-57-4Salt Clemastine fumarate14976-57-9Salt Calcium fumarate19855-56-2Salt

Similar compounds

Pleuromutilin125-65-565 % similar Retapamulin224452-66-863 % similar Valnemulin hydrochloride133868-46-959 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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