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Molecule
Topotecan Hydrochloride
CAS: 119413-54-6 · C23H24ClN3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119413-54-6
- Molecular Formula
- C23H24ClN3O5
- Molecular Mass
- 457.91 g/mol
Identifiers
CAS Registry Number
119413-54-6
SMILES
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl
InChI Key
DGHHQBMTXTWTJV-BQAIUKQQSA-N
InChI
InChI=1S/C23H23N3O5.ClH/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20;/h5-8,27,30H,4,9-11H2,1-3H3;1H/t23-;/m0./s1
Names and Synonyms
- Topotecan Hydrochloride Common Name
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, hydrochloride (1:1), (4S)- Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, monohydrochloride, (S)- Synonym
- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, monohydrochloride, (4S)- Synonym
- SKF 104864A Synonym
- NSC 609669 Synonym
- Topotecan hydrochloride Synonym
- Hycamtin Synonym
- SKFS 104864A Synonym
- Nogitecan hydrochloride Synonym
- Topotecan chlorohydrate Synonym
- (S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3′,4′:6,7]indolizino[l,2-b]quinoline-3,14(4H,12H)-dione monohydrochloride Synonym
- Xinze Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 457.91 g/mol | CAS Common Chemistry |
| 457.91400000000016 g/mol | RDKit | |
| 457.914 g/mol | RDKit | |
| 457.911 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC(O)=C(C5=CC4C3)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H23N3O5.ClH/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20;/h5-8,27,30H,4,9-11H2,1-3H3;1H/t23-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DGHHQBMTXTWTJV-BQAIUKQQSA-N | CAS Common Chemistry |
| Melting Point | 215 °C (decomp) | CAS Common Chemistry |
| Name | Topotecan hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 104.89 Ų | RDKit |
| 111.2 Ų | chempirical lib | |
| LogP | 2.2686000000000006 | RDKit |
| 2.2686 | RDKit | |
| Molar Refractivity | 120.82860000000001 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 457.140448548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 457.91 g/mol. Edit any field — others recompute live.
