(2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9Z,11S,12R,18S)-12-{[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

• ChemBase ID: 313033
• Molecular Formular: C52H74Cl2O18
• Molecular Mass: 1058.03916
• Monoisotopic Mass: 1056.42522089
• SMILES: [C@@H]1(/C=C(\[C@H](C/C=C/C=C(/C(=O)O[C@@H](C/C=C(\C=C(/[C@@H]1O[C@@H]1OC([C@H]([C@@H]([C@@H]1O)O)OC(=O)C(C)C)(C)C)\C)/C)[C@@H](C)O)\CO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)C)OC(=O)c1c(c(c(c(c1O)Cl)O)Cl)CC)O)OC)O)/C)CC
• Canonical SMILES: CO[C@@H]1[C@H](OC/C/2=C\C=C\C[C@H](O)/C(=C\[C@H](CC)[C@H](/C(=C\C(=C/C[C@H](OC2=O)[C@H](O)C)\C)/C)O[C@@H]2OC(C)(C)[C@H]([C@@H]([C@@H]2O)O)OC(=O)C(C)C)/C)O[C@@H]([C@H]([C@@H]1O)OC(=O)c1c(O)c(Cl)c(c(c1CC)Cl)O)C
• 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
• InChIKey: ZVGNESXIJDCBKN-QHKQINGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9Z,11S,12R,18S)-12-{[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
• IUPAC Traditional name: (2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9Z,11S,12R,18S)-12-{[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
• Synonyms: Fidaxomicin

Database IDs

• CAS Number: 873857-62-6

CALCULATED PROPERTIES

• Acid pKa: 5.868527
• H Acceptors: 15
• H Donor: 7
• LogD (pH = 5.5): 8.403071
• LogD (pH = 7.4): 7.103539
• Log P: 8.556185
• Molar Refractivity: 269.6606 cm^3
• Polarizability: 105.665276 Å^3
• Polar Surface Area: 266.66 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base