Chem
J-GLOBAL ID：201707018309643770   Nikkaji number：J3.531.659K

Lurbinectedin

ルルビネクテジン
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： C41H44N4O10S
Molecular formula furigana： C41-H44-N4-O10-S
Molecular weight： 784.880
InChI： InChI=1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1
InChI key： YDDMIZRDDREKEP-HWTBNCOESA-N
SMILES： COc1ccc2[nH]c3c(CCN[C@@]43CS[C@H]3[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@@H](COC4=O)c4c5OCOc5c(C)c(OC(=O)C)c34)c2c1
Systematic name  (1)：
  • 6β,11β-[メチレンオキシカルボニル[(1R)-6-メトキシ-2,3,4,9-テトラヒドロ-1H-ピリド[3,4-b]インドール-1,1-ジイル]メチレンチオ]-16-メトキシ-2,9,17-トリメチル-7,8-(メチレンジオキシ)-2,3,4,6,11,11aα-ヘキサヒドロ-1β,3β-([1,2]ベンゼノメタノ)-1H-ピラジノ[1,2-b]イソキノリン-4α,10,15-トリオール10-アセタート
Other name (3)：
  • 6β,11β-[Methyleneoxycarbonyl[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1,1-diyl]methylenethio]-16-methoxy-2,9,17-trimethyl-7,8-(methylenedioxy)-2,3,4,6,11,11aα-hexahydro-1β,3β-([1,2]benzenomethano)-1H-pyrazino[1,2-b]isoquinoline-4α,10,15-triol 10-acetate
  • ルルビネクテジン
  • Lurbinectedin
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