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Molecule
Exatecan
CAS: 171335-80-1 · C24H22FN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 171335-80-1
- Molecular Formula
- C24H22FN3O4
- Molecular Mass
- 435.46 g/mol
Identifiers
CAS Registry Number
171335-80-1
SMILES
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3
InChI Key
ZVYVPGLRVWUPMP-FYSMJZIKSA-N
InChI
InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1
Names and Synonyms
- Exatecan Common Name
- 10H,13H-Benzo[de]pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1S,9S)- Synonym
- 10H,13H-Benzo[de]pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1S-trans)- Synonym
- (1S,9S)-1-Amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-10H,13H-benzo[de]pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-10,13-dione Synonym
- DX 8951 Synonym
- Exatecan Synonym
- (1S,9S)-9-Ethyl-5-fluoro-9-hydroxy-4-methyl-10,13-dioxo-2,3,9,10,13,15-hexahydro-1H,12H-benzo[de]pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 435.46 g/mol | CAS Common Chemistry |
| 435.4550000000002 g/mol | RDKit | |
| 435.455 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Exatecan | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=C(F)C(=C6C5=C(C4C3)C(N)CC6)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVYVPGLRVWUPMP-FYSMJZIKSA-N | CAS Common Chemistry |
| Name | Exatecan | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 107.44 Ų | RDKit |
| 113.98 Ų | chempirical lib | |
| LogP | 2.4731200000000007 | RDKit |
| 2.4731 | RDKit | |
| Molar Refractivity | 114.46920000000001 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 435.159434404 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 |
|---|
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 = 435.46 g/mol. Edit any field — others recompute live.
