Trabectedin

CAS Registry Number®

114899-77-3

CAS Name

Trabectedin

Molecular Formula

C39H43N3O11S

Molecular Mass

761.84

Cite this Page

Trabectedin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=114899-77-3 (retrieved 2024-11-22) (CAS RN: 114899-77-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

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

InChIKey

InChIKey=PKVRCIRHQMSYJX-AIFWHQITSA-N

SMILES

O[C@@H]1N2[C@@]([C@]3(C=4C([C@@]2(COC(=O)[C@@]5(CS3)C=6C(=CC(O)=C(OC)C6)CCN5)[H])=C7C(=C(C)C4OC(C)=O)OCO7)[H])([C@]8(C=9C(C[C@@]1(N8C)[H])=CC(C)=C(OC)C9O)[H])[H]

Canonical SMILES

O=C(OC=1C(=C2OCOC2=C3C1C4SCC5(NCCC6=CC(O)=C(OC)C=C65)C(=O)OCC3N7C(O)C8N(C)C(C9=C(O)C(OC)=C(C=C9C8)C)C74)C)C

Other Names for this Substance

  • Spiro[6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1′(2′H)-isoquinolin]-19-one, 5-(acetyloxy)-3′,4′,6,6a,7,13,14,16-octahydro-6′,8,14-trihydroxy-7′,9-dimethoxy-4,10,23-trimethyl-, (1′R,6R,6aR,7R,13S,14S,16R)-
  • Spiro[6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1′(2′H)-isoquinolin]-19-one, 5-(acetyloxy)-3′,4′,6,6a,7,13,14,16-octahydro-6′,8,14-trihydroxy-7′,9-dimethoxy-4,10,23-trimethyl-, [6R-(6α,6aβ,7β,13β,14β,16α,20R*)]-
  • (1′R,6R,6aR,7R,13S,14S,16R)-5-(Acetyloxy)-3′,4′,6,6a,7,13,14,16-octahydro-6′,8,14-trihydroxy-7′,9-dimethoxy-4,10,23-trimethylspiro[6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1′(2′H)-isoquinolin]-19-one
  • Ecteinascidine 743
  • Et 743

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CAS INSIGHTSTM
Targeted protein degrader structure, illustration