Trabectedin
CAS Registry Number®
114899-77-3
No image available.
CAS Name
TrabectedinMolecular Formula
C39H43N3O11SMolecular Mass
761.84Cite this Page
Trabectedin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=114899-77-3 (retrieved ) (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
