Chem
J-GLOBAL ID：200907056217770748   Nikkaji number：J1.854.782A

(2R,4R,5S,7R,9R,10S,12R,14R,15S,17R,19R,20S,22R,24R,25S,27R,29R,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-4,9,19,24-Tetrakis(hydroxymethyl)-14,29-bis(4-nitrobenzoylaminomethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-2,5:7,10:12,15:17,20:22,25:27,30-hexaethano-1,3,6,8,11,13,16,18,21,23,26,28-dodecaoxacyclotriacontane

(2R,4R,5S,7R,9R,10S,12R,14R,15S,17R,19R,20S,22R,24R,25S,27R,29R,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-4,9,19,24-テトラキス(ヒドロキシメチル)-14,29-ビス(4-ニトロベンゾイルアミノメチル)-31,32,33,34,35,36,37,38,39,40,41,42-ドデカヒドロキシ-2,5:7,10:12,15:17,20:22,25:27,30-ヘキサエタノ-1,3,6,8,11,13,16,18,21,23,26,28-ドデカオキサシクロトリアコンタン
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： C50H68N2[N+]2O32[O-]2
Molecular formula furigana： C50-H68-N4-O34
Molecular weight： 1269.088
InChI： InChI=1S/C50H68N4O34/c55-11-21-39-29(63)35(69)49(81-21)88-42-24(14-58)80-48(34(68)28(42)62)84-38-20(10-52-44(72)16-3-7-18(8-4-16)54(75)76)78-46(32(66)26(38)60)86-40-22(12-56)82-50(36(70)30(40)64)87-41-23(13-57)79-47(33(67)27(41)61)83-37-19(77-45(85-39)31(65)25(37)59)9-51-43(71)15-1-5-17(6-2-15)53(73)74/h1-8,19-42,45-50,55-70H,9-14H2,(H,51,71)(H,52,72)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,45-,46-,47-,48-,49-,50-/m1/s1
InChI key： SWLSXMRZQIUULZ-DXUBLHKNSA-N
SMILES： OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CNC(=O)c3ccc(cc3)[N+](=O)[O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CNC(=O)c3ccc(cc3)[N+](=O)[O-])O[C@H]1[C@H](O)[C@H]2O
Systematic name  (3)：
  • (2R,4R,5S,7R,9R,10S,12R,14R,15S,17R,19R,20S,22R,24R,25S,27R,29R,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-4,9,19,24-テトラキス(ヒドロキシメチル)-14,29-ビス(4-ニトロベンゾイルアミノメチル)-31,32,33,34,35,36,37,38,39,40,41,42-ドデカヒドロキシ-2,5:7,10:12,15:17,20:22,25:27,30-ヘキサエタノ-1,3,6,8,11,13,16,18,21,23,26,28-ドデカオキサシクロトリアコンタン
  • N-{[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-ドデカヒドロキシ-10,15,25,30-テトラキス(ヒドロキシメチル)-20-{[(4-ニトロフェニル)ホルムアミド]メチル}-2,4,7,9,12,14,17,19,22,24,27,29-ドデカオキサヘプタシクロ[26.2.2.23,6.28,11.213,16.218,21.223,26]ドテトラコンタン-5-イル]メチル}-4-ニトロベンズアミド
  • N-{[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-20-{[(4-nitrophenyl)formamido]methyl}-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl}-4-nitrobenzamide
Other name (1)：
  • (2R,4R,5S,7R,9R,10S,12R,14R,15S,17R,19R,20S,22R,24R,25S,27R,29R,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-4,9,19,24-Tetrakis(hydroxymethyl)-14,29-bis(4-nitrobenzoylaminomethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-2,5:7,10:12,15:17,20:22,25:27,30-hexaethano-1,3,6,8,11,13,16,18,21,23,26,28-dodecaoxacyclotriacontane
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