chempirical

Tiamulin

C28H47NO4SCAS 55297-95-5493.75 g/mol

Open in Covalent MOL file
OOSNOHO
AlcoholAlkeneEsterKetoneSulfideTertiary amine

Properties

Molecular formula
C28H47NO4S
Molar mass
493.75 g/mol
Exact mass
493.3226 Da
logP
4.97Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
9
Stereocentres
S, R, R, R, S, R, R, Sin SMILES atom 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
55297-95-5
SMILES
C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey
UURAUHCOJAIIRQ-QGLSALSOSA-N
InChI
InChI=1S/C28H47NO4S/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/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/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

7 names
  • 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
  • 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*)]-
  • 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
  • 3a,9-Propano-3aH-cyclopentacyclooctene, acetic acid deriv.
  • Thiamutilin
  • Tiavet P
  • Denagard

Work with Tiamulin

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.

Tiamulin fumarate55297-96-6Salt

Similar compounds

Pleuromutilin125-65-571 % similar Retapamulin224452-66-869 % similar Valnemulin hydrochloride133868-46-963 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook