chempirical

Fidaxomicin

C52H74Cl2O18CAS 873857-62-61058.05 g/mol

Open in Covalent MOL file
ClOHClHOOOOHOOOHOOOOHOOHOHOOO
AcetalAlcoholAlkeneAryl halideEsterEtherLactonePhenol

Properties

Molecular formula
C52H74Cl2O18
Molar mass
1058.05 g/mol
Exact mass
1056.4252 Da
logP
6.23Crippen estimate
Polar surface area
266.7 Ų
H-bond donors / acceptors
7 / 18
Rotatable bonds
13
Stereocentres
S, S, S, R, S, S, R, R, S, R, S, S, R, Rin SMILES atom order
Double bonds
E, E, EE/Z, in SMILES order

Identifiers

CAS number
873857-62-6
SMILES
CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=CC=CC[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C
InChIKey
ZVGNESXIJDCBKN-UUEYKCAUSA-N
InChI
InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1

Weigh it out

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

Names and synonyms

14 names · show all
  • Oxacyclooctadeca-3,5,9,13,15-pentaen-2-one, 3-[[[6-deoxy-4-O-(3,5-dichloro-2-ethyl-4,6-dihydroxybenzoyl)-2-O-methyl-β-D-mannopyranosyl]oxy]methyl]-12-[[6-deoxy-5-C-methyl-4-O-(2-methyl-1-oxopropyl)-β-D-lyxo-hexopyranosyl]oxy]-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-, (3E,5E,8S,9E,11S,12R,13E,15E,18S)-
  • (3E,5E,8S,9E,11S,12R,13E,15E,18S)-3-[[[6-Deoxy-4-O-(3,5-dichloro-2-ethyl-4,6-dihydroxybenzoyl)-2-O-methyl-β-D-mannopyranosyl]oxy]methyl]-12-[[6-deoxy-5-C-methyl-4-O-(2-methyl-1-oxopropyl)-β-D-lyxo-hexopyranosyl]oxy]-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyloxacyclooctadeca-3,5,9,13,15-pentaen-2-one
  • OPT 80
  • PAR 101
  • Lipiarmicin
  • Lipiarmycin A 3
  • Clostomicin B1
  • Tiacumicin B
  • Lipiarmycin
  • R-Tiacumicin B
  • PAR 01
  • Dificid
  • Dificlir
  • Fidaxomycin

Work with Fidaxomicin

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

Elsewhere

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