Chem
J-GLOBAL ID:200907011478311666   Nikkaji number:J788.388I

TMC-1A

(2E)-N-[(3S)-3α,4α-ジヒドロキシ-6-オキソ-3-[(1E,3E,5E)-7-オキソ-7-[(2-ヒドロキシ-5-オキソ-1-シクロペンテニル)アミノ]-1,3,5-ヘプタトリエニル]-1-シクロヘキセニル]-2,4-ジメチル-2-オクテンアミド
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: C28H36N2O7
Molecular formula furigana: C28-H36-N2-O7
Molecular weight: 512.602
InChI: InChI=1S/C28H36N2O7/c1-4-5-10-18(2)15-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)14-9-7-6-8-11-25(35)30-26-21(31)12-13-22(26)32/h6-9,11,14-15,17-18,24,31,34,37H,4-5,10,12-13,16H2,1-3H3,(H,29,36)(H,30,35)/b7-6+,11-8+,14-9+,19-15+/t18?,24-,28+/m1/s1
InChI key: CCZRQXWCDVXNHR-GFLRHUPZSA-N
SMILES: CCCCC(C)/C=C(\C)/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O
Systematic name  (3):
  • (2E)-N-[(3S)-3α,4α-ジヒドロキシ-6-オキソ-3-[(1E,3E,5E)-7-オキソ-7-[(2-ヒドロキシ-5-オキソ-1-シクロペンテニル)アミノ]-1,3,5-ヘプタトリエニル]-1-シクロヘキセニル]-2,4-ジメチル-2-オクテンアミド
  • (2E)-N-[(3S,4R)-3,4-ジヒドロキシ-3-[(1E,3E,5E)-6-[(2-ヒドロキシ-5-オキソシクロペンタ-1-エン-1-イル)カルバモイル]ヘキサ-1,3,5-トリエン-1-イル]-6-オキソシクロヘキサ-1-エン-1-イル]-2,4-ジメチルオクタ-2-エンアミド
  • (2E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-6-oxocyclohex-1-en-1-yl]-2,4-dimethyloct-2-enamide
Other name (2):
  • TMC-1A
  • (2E)-N-[(3S)-3α,4α-Dihydroxy-6-oxo-3-[(1E,3E,5E)-7-oxo-7-[(2-hydroxy-5-oxo-1-cyclopentenyl)amino]-1,3,5-heptatrienyl]-1-cyclohexenyl]-2,4-dimethyl-2-octenamide
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