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Molecule
9-Methoxycamptothecin
CAS: 39026-92-1 · C21H18N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39026-92-1
- Molecular Formula
- C21H18N2O5
- Molecular Mass
- 378.38 g/mol
Identifiers
CAS Registry Number
39026-92-1
SMILES
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1
InChI Key
XVMZDZFTCKLZTF-NRFANRHFSA-N
InChI
InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1
Names and Synonyms
- 9-Methoxycamptothecin Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-10-methoxy-, (4S)- Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-10-methoxy-, (S)- Synonym
- (4S)-4-Ethyl-4-hydroxy-10-methoxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione Synonym
- 9-Methoxycamptothecin Synonym
- 9-Methoxycamptothecine Synonym
- NSC 176323 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.38 g/mol | CAS Common Chemistry |
| 378.3840000000001 g/mol | RDKit | |
| 378.384 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC=C(OC)C5=CC4C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XVMZDZFTCKLZTF-NRFANRHFSA-N | CAS Common Chemistry |
| Melting Point | 223-225 °C | CAS Common Chemistry |
| Name | 9-Methoxycamptothecin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.65 Ų | RDKit |
| 97.19 Ų | chempirical lib | |
| LogP | 2.0882 | RDKit |
| 2.0 | chempirical lib | |
| Molar Refractivity | 101.07680000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 378.121571676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 378.38 g/mol. Edit any field — others recompute live.
