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Molecule
9-Hydroxycamptothecin
CAS: 67656-30-8 · C20H16N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67656-30-8
- Molecular Formula
- C20H16N2O5
- Molecular Mass
- 364.36 g/mol
Identifiers
CAS Registry Number
67656-30-8
SMILES
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1
InChI Key
LCZZWLIDINBPRC-FQEVSTJZSA-N
InChI
InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1
Names and Synonyms
- 9-Hydroxycamptothecin Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4,10-dihydroxy-, (4S)- Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4,10-dihydroxy-, (S)- Synonym
- (4S)-4-Ethyl-4,10-dihydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione Synonym
- 10-Hydroxycamptothecine Synonym
- 9-Hydroxycamptothecine Synonym
- 9-Hydroxycamptothecin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.36 g/mol | CAS Common Chemistry |
| 364.3570000000001 g/mol | RDKit | |
| 364.357 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC=C(O)C5=CC4C3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LCZZWLIDINBPRC-FQEVSTJZSA-N | CAS Common Chemistry |
| Melting Point | 224 °C | CAS Common Chemistry |
| Name | 9-Hydroxycamptothecin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.65 Ų | RDKit |
| 108.19 Ų | chempirical lib | |
| LogP | 1.7852 | RDKit |
| 1.61 | chempirical lib | |
| Molar Refractivity | 96.18960000000001 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 364.105921612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 364.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H16N2O5.
