Chem
J-GLOBAL ID：201207095250673490   Nikkaji number：J3.113.445E

Fidaxomicin

フィダキソマイシン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C52H74Cl2O18
Molecular formula furigana： C52-H74-CL2-O18
Molecular weight： 1058.050
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/t28-,29-,30?,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
InChI key： ZVGNESXIJDCBKN-DCLYSNOPSA-N
SMILES： CCC1C=C(C)[C@@H](O)CC=CC=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[C@H](O)[C@@H]2OC)C(=O)O[C@@H](CC=C(C)C=C(C)[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O
Systematic name  (3)：
  • (8S,11S,12R,18S)-3-[[4-O-(3,5-ジクロロ-2-エチル-4,6-ジヒドロキシベンゾイル)-2-O-メチル-6-デオキシ-β-D-マンノピラノシル]オキシメチル]-12-[[4-O-(2-メチルプロパノイル)-5-メチル-6-デオキシ-β-D-マンノピラノシル]オキシ]-11-エチル-18-[(R)-1-ヒドロキシエチル]-8-ヒドロキシ-9,13,15-トリメチルオキサシクロオクタデカ-3,5,9,13,15-ペンタエン-2-オン
  • (2R,3S,4S,5S,6R)-6-{[(8S,11S,12R,18S)-12-{[(2R,3S,4R,5S)-3,4-ジヒドロキシ-6,6-ジメチル-5-[(2-メチルプロパノイル)オキシ]オキサン-2-イル]オキシ}-11-エチル-8-ヒドロキシ-18-[(1R)-1-ヒドロキシエチル]-9,13,15-トリメチル-2-オキソ-1-オキサシクロオクタデカ-3,5,9,13,15-ペンタエン-3-イル]メトキシ}-4-ヒドロキシ-5-メトキシ-2-メチルオキサン-3-イル 3,5-ジクロロ-2-エチル-4,6-ジヒドロキシベンゾアート
  • (2R,3S,4S,5S,6R)-6-{[(8S,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
Other name (6)：
  • (8S,11S,12R,18S)-3-[[4-O-(3,5-Dichloro-2-ethyl-4,6-dihydroxybenzoyl)-2-O-methyl-6-deoxy-β-D-mannopyranosyl]oxymethyl]-12-[[4-O-(2-methylpropanoyl)-5-methyl-6-deoxy-β-D-mannopyranosyl]oxy]-11-ethyl-18-[(R)-1-hydroxyethyl]-8-hydroxy-9,13,15-trimethyloxacyclooctadeca-3,5,9,13,15-pentaene-2-one
  • フィダキソマイシン
  • Fidaxomicin
  • チアクマイシンB
  • リピアルマイシンA3
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CAS registry number： 873857-62-6
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