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Molecule
Camptothecin
CAS: 7689-03-4 · C20H16N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7689-03-4
- Molecular Formula
- C20H16N2O4
- Molecular Mass
- 348.36 g/mol
Identifiers
CAS Registry Number
7689-03-4
SMILES
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChI Key
VSJKWCGYPAHWDS-FQEVSTJZSA-N
InChI
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
Names and Synonyms
- Camptothecin Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (4S)- Synonym
- Camptothecine Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-, (S)- Synonym
- (4S)-4-Ethyl-4-hydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione Synonym
- Camptothecin Synonym
- 20(S)-Camptothecine Synonym
- d-Camptothecin Synonym
- NSC 94600 Synonym
- (S)-Camptothecin Synonym
- 20(S)-Camptothecin Synonym
- (+)-Camptothecin Synonym
- (+)-Camptothecine Synonym
- MAG-CPT Synonym
- Campathecin Synonym
- (S)-(+)-Camptothecin Synonym
- S-CKD 602 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.36 g/mol | CAS Common Chemistry |
| 348.35800000000006 g/mol | RDKit | |
| 348.358 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC=CC5=CC4C3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VSJKWCGYPAHWDS-FQEVSTJZSA-N | CAS Common Chemistry |
| Melting Point | 255-277 °C (decomp) | CAS Common Chemistry |
| Name | Camptothecin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.42 Ų | RDKit |
| 87.96 Ų | chempirical lib | |
| LogP | 2.0796 | RDKit |
| 1.9 | chempirical lib | |
| Molar Refractivity | 94.52480000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 348.111006992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 348.36 g/mol. Edit any field — others recompute live.
