Chem
J-GLOBAL ID：201007041545048638   Nikkaji number：J2.780.166H

2′-[(11S,21R,28S)-14-Ethylidene-9,10,11,12,13,14,20,21,22,27,28,29-dodecahydro-11-[(R)-1-hydroxyethyl]-21,28-diisopropyl-9,12,19,26-tetraoxo-19H,26H-8,5:18,15:25,22:32,29-tetraepinitrilo-5H,15H-pyrido[3,2-m][1,11,17,24,4,7,20,27]tetrathiatetraazacyclotriacontine-2-yl]-N-[1-[[(2S)-2-hydroxypropyl]carbamoyl]-1-propenyl]-2,4′-bi[thiazole]-4-carboxamide

2′-[(11S,21R,28S)-14-エチリデン-9,10,11,12,13,14,20,21,22,27,28,29-ドデカヒドロ-11-[(R)-1-ヒドロキシエチル]-21,28-ジイソプロピル-9,12,19,26-テトラオキソ-19H,26H-8,5:18,15:25,22:32,29-テトラエピニトリロ-5H,15H-ピリド[3,2-m][1,11,17,24,4,7,20,27]テトラチアテトラアザシクロトリアコンチン-2-イル]-N-[1-[[(2S)-2-ヒドロキシプロピル]カルバモイル]-1-プロペニル]-2,4′-ビ[チアゾール]-4-カルボアミド
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： C49H51N13O8S6
Molecular formula furigana： C49-H51-N13-O8-S6
Molecular weight： 1142.390
InChI： InChI=1S/C49H51N13O8S6/c1-9-25(38(65)50-13-22(7)63)52-39(66)29-16-73-47(57-29)33-19-74-46(59-33)27-12-11-24-37(51-27)28-14-75-48(54-28)34(20(3)4)60-41(68)32-18-76-49(58-32)35(21(5)6)61-40(67)31-17-72-45(56-31)26(10-2)53-43(70)36(23(8)64)62-42(69)30-15-71-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,68)(H,61,67)(H,62,69)/t22-,23+,34-,35+,36-/m0/s1
InChI key： IXZWXEVFYZMXCG-KGOIWOLTSA-N
SMILES： CC=C(NC(=O)c1csc(n1)c1csc(n1)c1ccc2c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(=CC)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(cs3)C(=O)N[C@@H](C(C)C)c3nc(cs3)c2n1)C(=O)NC[C@H](C)O
Systematic name  (3)：
  • 2′-[(11S,21R,28S)-14-エチリデン-9,10,11,12,13,14,20,21,22,27,28,29-ドデカヒドロ-11-[(R)-1-ヒドロキシエチル]-21,28-ジイソプロピル-9,12,19,26-テトラオキソ-19H,26H-8,5:18,15:25,22:32,29-テトラエピニトリロ-5H,15H-ピリド[3,2-m][1,11,17,24,4,7,20,27]テトラチアテトラアザシクロトリアコンチン-2-イル]-N-[1-[[(2S)-2-ヒドロキシプロピル]カルバモイル]-1-プロペニル]-2,4′-ビ[チアゾール]-4-カルボアミド
  • 2-[(2-{2-[(12S,19R,29S)-26-エチリデン-29-[(1R)-1-ヒドロキシエチル]-14,21,28,31-テトラオキソ-12,19-ビス(プロパン-2-イル)-10,17,24,34-テトラチア-6,13,20,27,30,35,36,37,38-ノナアザヘキサシクロ[30.2.1.18,11.115,18.122,25.02,7]オクタトリアコンタ-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-ウンデカエン-5-イル]-1,3-チアゾール-4-イル}-1,3-チアゾール-4-イル)ホルムアミド]-N-[(2S)-2-ヒドロキシプロピル]ブタ-2-エンアミド
  • 2-[(2-{2-[(12S,19R,29S)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-12,19-bis(propan-2-yl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)formamido]-N-[(2S)-2-hydroxypropyl]but-2-enamide
Other name (1)：
  • 2′-[(11S,21R,28S)-14-Ethylidene-9,10,11,12,13,14,20,21,22,27,28,29-dodecahydro-11-[(R)-1-hydroxyethyl]-21,28-diisopropyl-9,12,19,26-tetraoxo-19H,26H-8,5:18,15:25,22:32,29-tetraepinitrilo-5H,15H-pyrido[3,2-m][1,11,17,24,4,7,20,27]tetrathiatetraazacyclotriacontine-2-yl]-N-[1-[[(2S)-2-hydroxypropyl]carbamoyl]-1-propenyl]-2,4′-bi[thiazole]-4-carboxamide
KEGG COMPOUND： C12052
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