Chem
J-GLOBAL ID：200907051385239371   Nikkaji number：J1.408.121F

Epothilone A

エポチロンA
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： C26H39NO6S
Molecular formula furigana： C26-H39-N-O6-S
Molecular weight： 493.660
InChI： InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24?/m0/s1
InChI key： HESCAJZNRMSMJG-QJCAGBKWSA-N
SMILES： C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)C1O)/C(=C/c1csc(C)n1)/C
Systematic name  (3)：
  • (1S,3S,16R)-3β-[(E)-1-メチル-2-(2-メチル-4-チアゾリル)エテニル]-7α,11β-ジヒドロキシ-8,8,10α,12β-テトラメチル-4,17-ジオキサビシクロ[14.1.0]ヘプタデカン-5,9-ジオン
  • (1S,3S,7S,10R,11S,12S,16R)-7,11-ジヒドロキシ-8,8,10,12-テトラメチル-3-[(1E)-1-(2-メチル-1,3-チアゾール-4-イル)プロパ-1-エン-2-イル]-4,17-ジオキサビシクロ[14.1.0]ヘプタデカン-5,9-ジオン
  • (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Other name (3)：
  • (1S,3S,16R)-3β-[(E)-1-Methyl-2-(2-methyl-4-thiazolyl)ethenyl]-7α,11β-dihydroxy-8,8,10α,12β-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
  • エポチロンA
  • Epothilone A
CAS registry number： 152044-53-6
KEGG COMPOUND： C12153
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