Chem
J-GLOBAL ID:200907025502123214   Nikkaji number:J580.960F

(8S,10S)-10-[3-[[[[4-(β-D-Glucopyranuronosyloxy)-3-nitrobenzyl]oxy]carbonyl]amino]-2,3,6-trideoxy-α-L-lyxo-hexopyranosyloxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxynaphthacene-5,12-dione

(8S)-1-メトキシ-6,8α,11-トリヒドロキシ-8-(ヒドロキシアセチル)-10α-[3-[3-ニトロ-4-(β-D-グルコピラヌロノシルオキシ)ベンジルオキシカルボニルアミノ]-2,3,6-トリデオキシ-α-L-lyxo-ヘキソピラノシルオキシ]-7,8,9,10-テトラヒドロ-5,12-ナフタセンジオン
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: C41H42N[N+]O21[O-]
Molecular formula furigana: C41-H42-N2-O22
Molecular weight: 914.779
InChI: InChI=1S/C41H42N2O22/c1-14-29(46)18(42-40(56)61-13-15-6-7-20(19(8-15)43(58)59)64-39-36(53)34(51)35(52)37(65-39)38(54)55)9-24(62-14)63-22-11-41(57,23(45)12-44)10-17-26(22)33(50)28-27(31(17)48)30(47)16-4-3-5-21(60-2)25(16)32(28)49/h3-8,14,18,22,24,29,34-37,39,44,46,48,50-53,57H,9-13H2,1-2H3,(H,42,56)(H,54,55)/t14-,18-,22-,24-,29+,34-,35-,36+,37-,39+,41-/m0/s1
InChI key: APOKYMYZOKIMLM-LUMVZWMBSA-N
SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)OCc6ccc(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)O)c(c6)[N+](=O)[O-])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Systematic name  (4):
  • (8S)-1-メトキシ-6,8α,11-トリヒドロキシ-8-(ヒドロキシアセチル)-10α-[3-[3-ニトロ-4-(β-D-グルコピラヌロノシルオキシ)ベンジルオキシカルボニルアミノ]-2,3,6-トリデオキシ-α-L-lyxo-ヘキソピラノシルオキシ]-7,8,9,10-テトラヒドロ-5,12-ナフタセンジオン
  • (8S,10S)-10-[3-[[[[4-(β-D-グルコピラヌロノシルオキシ)-3-ニトロベンジル]オキシ]カルボニル]アミノ]-2,3,6-トリデオキシ-α-L-lyxo-ヘキソピラノシルオキシ]-7,8,9,10-テトラヒドロ-6,8,11-トリヒドロキシ-8-(ヒドロキシアセチル)-1-メトキシナフタセン-5,12-ジオン
  • (2S,3S,4S,5R,6S)-3,4,5-トリヒドロキシ-6-{4-[({[(2S,3S,4S,6R)-3-ヒドロキシ-2-メチル-6-{[(1S,3S)-3,5,12-トリヒドロキシ-3-(2-ヒドロキシアセチル)-10-メトキシ-6,11-ジオキソ-1,2,3,4,6,11-ヘキサヒドロテトラセン-1-イル]オキシ}オキサン-4-イル]カルバモイル}オキシ)メチル]-2-ニトロフェノキシ}オキサン-2-カルボン酸
  • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[({[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-4-yl]carbamoyl}oxy)methyl]-2-nitrophenoxy}oxane-2-carboxylic acid
Other name (1):
  • (8S,10S)-10-[3-[[[[4-(β-D-Glucopyranuronosyloxy)-3-nitrobenzyl]oxy]carbonyl]amino]-2,3,6-trideoxy-α-L-lyxo-hexopyranosyloxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxynaphthacene-5,12-dione
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