Chem
J-GLOBAL ID:200907041301592254   Nikkaji number:J1.013.169C

Trabectedin

トラベクテジン
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: C39H43N3O11S
Molecular formula furigana: C39-H43-N3-O11-S
Molecular weight: 761.840
InChI: InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1
InChI key: PKVRCIRHQMSYJX-AIFWHQITSA-N
SMILES: COc1cc2c(CCN[C@@]32CS[C@H]2[C@H]4[C@@H]5N(C)[C@@H](Cc6cc(C)c(OC)c(O)c56)[C@H](O)N4[C@@H](COC3=O)c3c4OCOc4c(C)c(OC(=O)C)c23)cc1O
Systematic name  (4):
  • (1R,5S,6S,7R,11R,14R,14aR)-6,6′,25-トリヒドロキシ-7′,24-ジメトキシ-17,18-(メチレンジオキシ)-19,21,23-トリメチル-20-アセトキシ-1,3′,4,4′,5,6,7,8,14,14a-デカヒドロスピロ[1,5-エピミノ-2,3-[1,3]ブタジエノ-7,14-[1,2]ベンゼノ-10H-9-オキサ-13-チア-6a-アザシクロオクタシクロデセン-11(12H),1′(2′H)-イソキノリン]-10-オン
  • (6S,7S,9R,14R,14aR,15R)-14β,9β-[チオメチレン(6-ヒドロキシ-7-メトキシ-1,2,3,4-テトラヒドロイソキノリン-1β,1-ジイル)カルボニルオキシメチレン]-6β,7,9,14,14aα,15β-ヘキサヒドロ-1,7α-ジヒドロキシ-2-メトキシ-3,12,16-トリメチル-10,11-(メチレンビスオキシ)-13-アセトキシ-6,15-エピミノ-5H-イソキノ[3,2-b][3]ベンゾアゾシン
  • (1R,2R,3R,11S,12S,14R,26R)-5,6',12-トリヒドロキシ-6,7'-ジメトキシ-7,21,30-トリメチル-27-オキソ-3',4'-ジヒドロ-2'H-17,19,28-トリオキサ-24-チア-13,30-ジアザスピロ[ヘプタシクロ[12.9.6.13,11.02,13.04,9.015,23.016,20]トリアコンタン-26,1'-イソキノリン]-4,6,8,15,20,22-ヘキサエン-22-イル アセタート
  • (1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate
Other name (10):
  • (1R,5S,6S,7R,11R,14R,14aR)-6,6′,25-Trihydroxy-7′,24-dimethoxy-17,18-(methylenedioxy)-19,21,23-trimethyl-20-acetoxy-1,3′,4,4′,5,6,7,8,14,14a-decahydrospiro[1,5-epimino-2,3-[1,3]butadieno-7,14-[1,2]benzeno-10H-9-oxa-13-thia-6a-azacyclooctacyclodecene-11(12H),1′(2′H)-isoquinoline]-10-one
  • エクテイナスシジン743
  • Ecteinascidin 743
  • エクテイナシジン743
  • ET-743
Show all
CAS registry number: 114899-77-3
KEGG DRUG: D06199
Application (1):
antitumor drug
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