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9-Methoxycamptothecin
CAS: 39026-92-1 | C21H18N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39026-92-1
Molecular Formula:
C21H18N2O5
Molecular Mass:
378.38 g/mol
Names and Synonyms:
9-Methoxycamptothecin
1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-10-methoxy-, (4S)-
1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-10-methoxy-, (S)-
(4S)-4-Ethyl-4-hydroxy-10-methoxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
9-Methoxycamptothecin
9-Methoxycamptothecine
NSC 176323
Identifiers:
SMILES:
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1
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
Key Properties
Melting Point
223-225 °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 | 378.38 g/mol | CAS Common Chemistry |
| 378.3840000000001 g/mol | RDKit | |
| 378.121571676 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.65 Ų | RDKit |
| LogP | 2.0882 | RDKit |
| Molar Refractivity | 101.07680000000002 | RDKit |
