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Molecule
9-Nitrocamptothecin
CAS: 91421-42-0 · C20H15N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91421-42-0
- Molecular Formula
- C20H15N3O6
- Molecular Mass
- 393.36 g/mol
Identifiers
CAS Registry Number
91421-42-0
SMILES
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
InChI Key
VHXNKPBCCMUMSW-FQEVSTJZSA-N
InChI
InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1
Names and Synonyms
- 9-Nitrocamptothecin Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-10-nitro-, (4S)- Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-10-nitro-, (S)- Synonym
- (4S)-4-Ethyl-4-hydroxy-10-nitro-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione Synonym
- 9-Nitrocamptothecin Synonym
- 9-Nitro-20(S)-camptothecin Synonym
- RFS 2000 Synonym
- Rubitecan Synonym
- Orathecin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.36 g/mol | CAS Common Chemistry |
| 393.35500000000013 g/mol | RDKit | |
| 393.355 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC=C(C5=CC4C3)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VHXNKPBCCMUMSW-FQEVSTJZSA-N | CAS Common Chemistry |
| Melting Point | 182-186 °C | CAS Common Chemistry |
| Name | 9-Nitrocamptothecin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 124.56000000000002 Ų | RDKit |
| 124.56 Ų | RDKit | |
| 126.26 Ų | chempirical lib | |
| LogP | 1.9878 | RDKit |
| Molar Refractivity | 101.1792 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 393.0960852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 393.36 g/mol. Edit any field — others recompute live.
