Chem
J-GLOBAL ID:200907048661343144   Nikkaji number:J1.292.724J

Aeruginosin 102A

アエルギノシン102A
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: C33H44N6O11S
Molecular formula furigana: C33-H44-N6-O11-S
Molecular weight: 732.810
InChI: InChI=1S/C33H44N6O11S/c34-33(35)38-13-1-2-24(31(38)45)36-29(43)27-16-20-7-10-22(41)17-26(20)39(27)32(46)25(14-18-3-8-21(40)9-4-18)37-30(44)28(42)15-19-5-11-23(12-6-19)50-51(47,48)49/h3-6,8-9,11-12,20,22,24-28,31,40-42,45H,1-2,7,10,13-17H2,(H3,34,35)(H,36,43)(H,37,44)(H,47,48,49)/t20?,22?,24-,25+,26?,27?,28+,31?/m0/s1
InChI key: GIQUSRUOIKSAJD-HFWDDYMOSA-N
SMILES: NC(=N)N1CCC[C@H](NC(=O)C2CC3CCC(O)CC3N2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(OS(=O)(=O)O)cc2)C1O
Systematic name  (3):
  • N-[(3S)-1-アミジノ-2-ヒドロキシ-3-ピペリジニル]-1-[N-[(R)-2-ヒドロキシ-3-[4-(スルホオキシ)フェニル]プロピオニル]-D-チロシル]-6-ヒドロキシオクタヒドロ-1H-インドール-2-カルボアミド
  • {4-[(2R)-2-{[(2R)-1-(2-{[(3S)-1-カルバムイミドイル-2-ヒドロキシピペリジン-3-イル]カルバモイル}-6-ヒドロキシ-オクタヒドロ-1H-インドール-1-イル)-3-(4-ヒドロキシフェニル)-1-オキソプロパン-2-イル]カルバモイル}-2-ヒドロキシエチル]フェニル}オキシダンスルホン酸
  • {4-[(2R)-2-{[(2R)-1-(2-{[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]carbamoyl}-6-hydroxy-octahydro-1H-indol-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-2-hydroxyethyl]phenyl}oxidanesulfonic acid
Other name (3):
  • N-[(3S)-1-Amidino-2-hydroxy-3-piperidinyl]-1-[N-[(R)-2-hydroxy-3-[4-(sulfooxy)phenyl]propionyl]-D-tyrosyl]-6-hydroxyoctahydro-1H-indole-2-carboxamide
  • アエルギノシン102A
  • Aeruginosin 102A
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