Chem
J-GLOBAL ID:200907048201745007   Nikkaji number:J1.677.559B

[(3S,6S,29S,30R)-4-Oxo-6-isopropyl-29-acetoxy-32-(benzyloxy)-17,15-(iminometheno)-8,28,36-trioxa-5,12,37-triazaoctacyclo[29.3.1.17,10.111,14.09,30.016,21.022,27.026,30]heptatriacontane-1(34),7(37),9,11,13,16,18,20,22,24,26,31(35),32-tridecene-3-yl]carbamic acid benzyl ester

[(3S,6S,29S,30R)-4-オキソ-6-イソプロピル-29-アセトキシ-32-(ベンジルオキシ)-17,15-(イミノメテノ)-8,28,36-トリオキサ-5,12,37-トリアザオクタシクロ[29.3.1.17,10.111,14.09,30.016,21.022,27.026,30]ヘプタトリアコンタン-1(34),7(37),9,11,13,16,18,20,22,24,26,31(35),32-トリデカエン-3-イル]カルバミド酸ベンジル
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: C52H43N5O9
Molecular formula furigana: C52-H43-N5-O9
Molecular weight: 881.942
InChI: InChI=1S/C52H43N5O9/c1-28(2)43-49-57-44-46(66-49)52(36-18-10-17-34(45(36)65-50(52)63-29(3)58)33-16-11-19-38-42(33)35(24-53-38)41-25-54-48(44)64-41)37-22-32(20-21-40(37)61-26-30-12-6-4-7-13-30)23-39(47(59)56-43)55-51(60)62-27-31-14-8-5-9-15-31/h4-22,24-25,28,39,43,50,53H,23,26-27H2,1-3H3,(H,55,60)(H,56,59)/t39-,43-,50+,52-/m0/s1
InChI key: DBEJQFFPDJPZPJ-VXNCIIRASA-N
SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCc3ccccc3)c(c2)[C@@]23[C@H](OC(=O)C)Oc4c2cccc4c2cccc4[nH]cc(c5cnc(o5)c5nc1oc35)c24)NC(=O)OCc1ccccc1
Systematic name  (3):
  • [(3S,6S,29S,30R)-4-オキソ-6-イソプロピル-29-アセトキシ-32-(ベンジルオキシ)-17,15-(イミノメテノ)-8,28,36-トリオキサ-5,12,37-トリアザオクタシクロ[29.3.1.17,10.111,14.09,30.016,21.022,27.026,30]ヘプタトリアコンタン-1(34),7(37),9,11,13,16,18,20,22,24,26,31(35),32-トリデカエン-3-イル]カルバミド酸ベンジル
  • (10S,13S,20R,21S)-18-(ベンジルオキシ)-13-{[(ベンジルオキシ)カルボニル]アミノ}-12-オキソ-10-(プロパン-2-イル)-8,22,39-トリオキサ-4,11,34,38-テトラアザノナシクロ[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]ノナトリアコンタ-1(35),2,4,6,9(38),15,17,19(37),23,25,27,29(36),30,32-テトラデカエン-21-イル アセタート
  • (10S,13S,20R,21S)-18-(benzyloxy)-13-{[(benzyloxy)carbonyl]amino}-12-oxo-10-(propan-2-yl)-8,22,39-trioxa-4,11,34,38-tetraazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15,17,19(37),23,25,27,29(36),30,32-tetradecaen-21-yl acetate
Other name (1):
  • [(3S,6S,29S,30R)-4-Oxo-6-isopropyl-29-acetoxy-32-(benzyloxy)-17,15-(iminometheno)-8,28,36-trioxa-5,12,37-triazaoctacyclo[29.3.1.17,10.111,14.09,30.016,21.022,27.026,30]heptatriacontane-1(34),7(37),9,11,13,16,18,20,22,24,26,31(35),32-tridecene-3-yl]carbamic acid benzyl ester
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