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Molecule
Trabectedin
CAS: 114899-77-3 · C39H43N3O11S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114899-77-3
- Molecular Formula
- C39H43N3O11S
- Molecular Mass
- 761.85 g/mol
Identifiers
CAS Registry Number
114899-77-3
SMILES
COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
InChI Key
PKVRCIRHQMSYJX-AIFWHQITSA-N
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
Names and Synonyms
- Trabectedin Synonym
- 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)- Synonym
- 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*)]- Synonym
- (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 Synonym
- Ecteinascidine 743 Synonym
- Et 743 Synonym
- Ecteinascidin 743 Synonym
- NSC 648766 Synonym
- Trabectedin Synonym
- Yondelis Synonym
- Ecteinascidin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 761.85 g/mol | CAS Common Chemistry |
| 761.8500000000001 g/mol | RDKit | |
| 761.843 g/mol | chempirical lib | |
| 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 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=PKVRCIRHQMSYJX-AIFWHQITSA-N | CAS Common Chemistry |
| Name | Trabectedin | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 168.72 Ų | RDKit |
| LogP | 3.413240000000002 | RDKit |
| 3.4132 | RDKit | |
| Molar Refractivity | 194.57909999999953 cm³/mol | RDKit |
| Ring Count | 10 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4872 | RDKit |
| 0.49 | chempirical lib | |
| Exact Mass | 761.261830196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 761.85 g/mol. Edit any field — others recompute live.
