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Molecule

Fidaxomicin

CAS: 873857-62-6 · C52H74Cl2O18

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
873857-62-6
Molecular Formula
C52H74Cl2O18
Molecular Mass
1058.05 g/mol

Identifiers

CAS Registry 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

InChI Key

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

Names and Synonyms

  • Fidaxomicin Common Name
  • 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)- Synonym
  • (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 Synonym
  • OPT 80 Synonym
  • PAR 101 Synonym
  • Fidaxomicin Synonym
  • Lipiarmicin Synonym
  • Lipiarmycin A 3 Synonym
  • Clostomicin B1 Synonym
  • Tiacumicin B Synonym
  • Lipiarmycin Synonym
  • R-Tiacumicin B Synonym
  • PAR 01 Synonym
  • Dificid Synonym
  • Dificlir Synonym
  • Fidaxomycin Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1058.05 g/mol CAS Common Chemistry
1058.052 g/mol RDKit
1058.046 g/mol chempirical lib
Canonical SMILES O=C(OC1C(O)C(OC)C(OCC2=CC=CCC(O)C(=CC(CC)C(OC3OC(C)(C)C(OC(=O)C(C)C)C(O)C3O)C(=CC(=CCC(OC2=O)C(O)C)C)C)C)OC1C)C=4C(O)=C(Cl)C(O)=C(Cl)C4CC CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=ZVGNESXIJDCBKN-UUEYKCAUSA-N CAS Common Chemistry
Name Fidaxomicin CAS Common Chemistry
Heavy Atom Count 72 RDKit
Hydrogen Bond Acceptors 18 RDKit
Hydrogen Bond Donors 7 RDKit
Rotatable Bonds 13 RDKit
Aromatic Ring Count 1 RDKit
Topological Polar Surface Area 266.65999999999997 Ų RDKit
266.66 Ų RDKit
LogP 6.23440000000001 RDKit
6.2344 RDKit
Molar Refractivity 265.09709999999944 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.6346 RDKit
0.63 chempirical lib
Exact Mass 1056.4252208880002 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 1058.05 g/mol. Edit any field — others recompute live.

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