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Molecule
Topotecan
CAS: 123948-87-8 · C23H23N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123948-87-8
- Molecular Formula
- C23H23N3O5
- Molecular Mass
- 421.45 g/mol
Identifiers
CAS Registry Number
123948-87-8
SMILES
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
InChI Key
UCFGDBYHRUNTLO-QHCPKHFHSA-N
InChI
InChI=1S/C23H23N3O5/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/t23-/m0/s1
Names and Synonyms
- Topotecan 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-, (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-, (S)- Synonym
- (4S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione Synonym
- Topotecan Synonym
- Hycamptamine Synonym
- SKF 104864 Synonym
- Topotecan lactone Synonym
- SKF-S 104864 Synonym
- Hycamptin Synonym
- NSC 609699 Synonym
- 10-Hydroxy-9-[(dimethylamino)methyl]-(20S)-camptothecin Synonym
- 9-(N,N-Dimethylaminomethyl)-10-hydroxycamptothecin Synonym
- (S)-Topotecan Synonym
- Nogitecan Synonym
- Topophore C Synonym
- TopoCED Synonym
- (19S)-8-[(Dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0[2,11].0[4,9].0[15,20]]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione Synonym
- Potactasol Synonym
- Evotopin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.45 g/mol | CAS Common Chemistry |
| 421.4530000000002 g/mol | RDKit | |
| 421.453 g/mol | RDKit | |
| Canonical SMILES | 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/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/t23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UCFGDBYHRUNTLO-QHCPKHFHSA-N | CAS Common Chemistry |
| Name | Topotecan | CAS Common Chemistry |
| Heavy Atom Count | 31 | 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 | 1.8468000000000002 | RDKit |
| 1.8468 | RDKit | |
| Molar Refractivity | 113.58060000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 421.163770836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 421.45 g/mol. Edit any field — others recompute live.
