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7-Ethylcamptothecin
CAS: 78287-27-1 | C22H20N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78287-27-1
Molecular Formula:
C22H20N2O4
Molecular Mass:
376.41 g/mol
Names and Synonyms:
7-Ethylcamptothecin
1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4,11-diethyl-4-hydroxy-, (4S)-
1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4,11-diethyl-4-hydroxy-, (S)-
(4S)-4,11-Diethyl-4-hydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
7-Ethylcamptothecin
SN 22
7-Ethyl-20(S)-camptothecin
Identifiers:
SMILES:
CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
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
Key Properties
Melting Point
259-261 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.41 g/mol | CAS Common Chemistry |
| 376.4120000000002 g/mol | RDKit | |
| 376.1423071199999 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.42 Ų | RDKit |
| LogP | 2.6420000000000003 | RDKit |
| Molar Refractivity | 103.90280000000004 | RDKit |
