Chem
J-GLOBAL ID:200907002123910845   Nikkaji number:J2.257.318G

(2S,5R,8R,14R,15R)-N,5-[[(S)-Carboxymethylene](4,6,6′-trihydroxybiphenyl-2,3′-diyl)]-11-(4-hydroxyphenyl)-14-(4-hydroxy-D-phenylglycylamino)-15-hydroxy-15,8,2-[(16R)-1,4-vinylene-10,6-(hydroxymethylidyne)-12,15-(1-chlorovinylene)-16-hydroxy-5,11-dioxa-1,3,7,9,12,14-hexadecahexaene-1,8,16-triyl]-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecanamide

(2S,5R,8R,14R,15R)-N,5-[[(S)-カルボキシメチレン](4,6,6′-トリヒドロキシビフェニル-2,3′-ジイル)]-11-(4-ヒドロキシフェニル)-14-(4-ヒドロキシ-D-フェニルグリシルアミノ)-15-ヒドロキシ-15,8,2-[(16R)-1,4-ビニレン-10,6-(ヒドロキシメチリジン)-12,15-(1-クロロビニレン)-16-ヒドロキシ-5,11-ジオキサ-1,3,7,9,12,14-ヘキサデカヘキサエン-1,8,16-トリイル]-4,7,10,13-テトラオキソ-3,6,9,12-テトラアザペンタデカンアミド
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: C58H48ClN7O18
Molecular formula furigana: C58-H48-CL-N7-O18
Molecular weight: 1166.500
InChI: InChI=1S/C58H48ClN7O18/c59-35-18-27-8-16-38(35)84-40-20-28-19-39(51(40)74)83-32-13-5-25(6-14-32)49(72)47(65-52(75)42(60)23-1-9-29(67)10-2-23)56(79)61-43(24-3-11-30(68)12-4-24)53(76)63-45(28)55(78)62-44-26-7-15-36(70)33(17-26)41-34(21-31(69)22-37(41)71)46(58(81)82)64-57(80)48(50(27)73)66-54(44)77/h1-22,42-50,67-74H,60H2,(H,61,79)(H,62,78)(H,63,76)(H,64,80)(H,65,75)(H,66,77)(H,81,82)/t42-,43?,44-,45-,46?,47-,48+,49-,50-/m1/s1
InChI key: QLXLMNSBGHTFIH-KWJQMUJUSA-N
SMILES: N[C@@H](C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)C(NC1=O)c1ccc(O)cc1)c1ccc(O)c(c1)c1c(O)cc(O)cc1[C@H](NC5=O)C(=O)O)c3O)cc2)c1ccc(O)cc1
Systematic name  (3):
  • (2S,5R,8R,14R,15R)-N,5-[[(S)-カルボキシメチレン](4,6,6′-トリヒドロキシビフェニル-2,3′-ジイル)]-11-(4-ヒドロキシフェニル)-14-(4-ヒドロキシ-D-フェニルグリシルアミノ)-15-ヒドロキシ-15,8,2-[(16R)-1,4-ビニレン-10,6-(ヒドロキシメチリジン)-12,15-(1-クロロビニレン)-16-ヒドロキシ-5,11-ジオキサ-1,3,7,9,12,14-ヘキサデカヘキサエン-1,8,16-トリイル]-4,7,10,13-テトラオキソ-3,6,9,12-テトラアザペンタデカンアミド
  • (1S,2R,18R,19R,25R,28R,40S)-19-[(2R)-2-アミノ-2-(4-ヒドロキシフェニル)アセトアミド]-49-クロロ-2,18,32,35,37,48-ヘキサヒドロキシ-22-(4-ヒドロキシフェニル)-20,23,26,42,44-ペンタオキソ-7,13-ジオキサ-21,24,27,41,43-ペンタアザオクタシクロ[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]ペンタコンタ-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-ペンタデカエン-40-カルボン酸
  • (1S,2R,18R,19R,25R,28R,40S)-19-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-49-chloro-2,18,32,35,37,48-hexahydroxy-22-(4-hydroxyphenyl)-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
Other name (1):
  • (2S,5R,8R,14R,15R)-N,5-[[(S)-Carboxymethylene](4,6,6′-trihydroxybiphenyl-2,3′-diyl)]-11-(4-hydroxyphenyl)-14-(4-hydroxy-D-phenylglycylamino)-15-hydroxy-15,8,2-[(16R)-1,4-vinylene-10,6-(hydroxymethylidyne)-12,15-(1-chlorovinylene)-16-hydroxy-5,11-dioxa-1,3,7,9,12,14-hexadecahexaene-1,8,16-triyl]-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecanamide
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