chempirical

Rifaximin

C43H51N3O11CAS 80621-81-4785.89 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEtherKetonePhenol

Properties

Molecular formula
C43H51N3O11
Molar mass
785.89 g/mol
Exact mass
785.3524 Da
Melting point
200–205 °C (decomposes)
logP
6.81Crippen estimate
Polar surface area
201.9 Ų
H-bond donors / acceptors
5 / 12
Rotatable bonds
2
Stereocentres
S, S, S, S, R, R, R, S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
80621-81-4
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)N=C(O)/C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey
NZCRJKRKKOLAOJ-XRCRFVBUSA-N
InChI
InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1

Weigh it out

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

Names and synonyms

13 names · show all
  • 2,7-(Epoxypentadeca[1,11,13]trienimino)benzofuro[4,5-e]pyrido[1,2-a]benzimidazole-1,15(2H)-dione, 25-(acetyloxy)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-, (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-
  • 2,7-(Epoxypentadeca[1,11,13]trienimino)benzofuro[4,5-e]pyrido[1,2-a]benzimidazole-1,15(2H)-dione, 25-(acetyloxy)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-, [2S-(2R*,16Z,18E,20R*,21R*,22S*,23S*,24S*,25R*,26S*,27R*,28E)]-
  • (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-25-(Acetyloxy)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-2,7-(epoxypentadeca[1,11,13]trienimino)benzofuro[4,5-e]pyrido[1,2-a]benzimidazole-1,15(2H)-dione
  • L 105
  • Rifamycin L 105SV
  • L 105SV
  • Rifamycin L 105
  • L 105 (Ansamacrolide antibiotic)
  • Refaximin
  • Xifaxan
  • Normix
  • Xifaxanta
  • (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23,25-Pentahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-2,7-(epoxypentadeca[1,11,13]trienimino)benzofuro[4,5-e]pyrido[1,2-a]benzimidazole-1,15(2H)-dione,25-acetate

Work with Rifaximin

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

Similar compounds

3-Formylrifamycin13292-22-372 % similar Rifampicin13292-46-166 % similar Rifapentine61379-65-565 % similar Rifamycin S13553-79-261 % similar Rifamycin O14487-05-957 % similar Rifamycin sodium14897-39-356 % similar Rifabutin72559-06-953 % similar

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

Elsewhere

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