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Molecule
Lurbinectedin
CAS: 497871-47-3 · C41H44N4O10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 497871-47-3
- Molecular Formula
- C41H44N4O10S
- Molecular Mass
- 784.89 g/mol
Identifiers
CAS Registry Number
497871-47-3
SMILES
COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[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
YDDMIZRDDREKEP-HWTBNCOESA-N
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
Names and Synonyms
- Lurbinectedin Common Name
- Spiro[6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1′-[1H]pyrido[3,4-b]indol]-19-one, 5-(acetyloxy)-2′,3′,4′,6,6a,7,9′,13,14,16-decahydro-8,14-dihydroxy-6′,9-dimethoxy-4,10,23-trimethyl-, (1′R,6R,6aR,7R,13S,14S,16R)- Synonym
- PM 01183 Synonym
- Lurbinectedin Synonym
- Tryptamicidin Synonym
- Zepsyre Synonym
- PM 1183 Synonym
- (1′R,6R,6aR,7R,13S,14S,16R)-8,14-dihydroxy-6′,9-dimethoxy-4,10,23-trimethyl-19-oxo-2′,3′,4′,6,7,9′,12,13,14,16-decahydro-6aH-spiro[7,13-azano-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocine-20,1′-pyrido[3,4-b]indol]-5-yl acetate Synonym
- Zepzelca Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 784.89 g/mol | CAS Common Chemistry |
| 784.8880000000001 g/mol | RDKit | |
| 784.888 g/mol | RDKit | |
| 785.889 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC=1C(=C2OCOC2=C3C1C4SCC5(NCCC=6C=7C=C(OC)C=CC7NC65)C(=O)OCC3N8C(O)C9N(C)C(C%10=C(O)C(OC)=C(C=C%10C9)C)C84)C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=YDDMIZRDDREKEP-HWTBNCOESA-N | CAS Common Chemistry |
| Name | Lurbinectedin | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 164.28 Ų | RDKit |
| LogP | 4.188940000000003 | RDKit |
| 4.1889 | RDKit | |
| Molar Refractivity | 204.77099999999953 cm³/mol | RDKit |
| Ring Count | 11 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4634 | RDKit |
| 0.49 | chempirical lib | |
| Exact Mass | 784.277814608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 784.89 g/mol. Edit any field — others recompute live.
