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Molecule
7-Ethylcamptothecin
CAS: 78287-27-1 · C22H20N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78287-27-1
- Molecular Formula
- C22H20N2O4
- Molecular Mass
- 376.41 g/mol
Identifiers
CAS Registry Number
78287-27-1
SMILES
CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChI Key
MYQKIWCVEPUPIL-QFIPXVFZSA-N
InChI
InChI=1S/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3/t22-/m0/s1
Names and Synonyms
- 7-Ethylcamptothecin Systematic Name
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4,11-diethyl-4-hydroxy-, (4S)- Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4,11-diethyl-4-hydroxy-, (S)- Synonym
- (4S)-4,11-Diethyl-4-hydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione Synonym
- 7-Ethylcamptothecin Synonym
- SN 22 Synonym
- 7-Ethyl-20(S)-camptothecin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.41 g/mol | CAS Common Chemistry |
| 376.4120000000002 g/mol | RDKit | |
| 376.412 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC=CC5=C(C4C3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3/t22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYQKIWCVEPUPIL-QFIPXVFZSA-N | CAS Common Chemistry |
| Melting Point | 259-261 °C | CAS Common Chemistry |
| Name | 7-Ethylcamptothecin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.42 Ų | RDKit |
| 87.96 Ų | chempirical lib | |
| LogP | 2.6420000000000003 | RDKit |
| 2.642 | RDKit | |
| 2.68 | chempirical lib | |
| Molar Refractivity | 103.90280000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 376.1423071199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 376.41 g/mol. Edit any field — others recompute live.
