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Molecule
Daunorubicin Hydrochloride
CAS: 23541-50-6 · C27H30ClNO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23541-50-6
- Molecular Formula
- C27H30ClNO10
- Molecular Mass
- 563.99 g/mol
Identifiers
CAS Registry Number
23541-50-6
SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChI Key
GUGHGUXZJWAIAS-QQYBVWGSSA-N
InChI
InChI=1S/C27H29NO10.ClH/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;1H/t10-,14-,16-,17-,22+,27-;/m0./s1
Names and Synonyms
- Daunorubicin Hydrochloride Common Name
- 5,12-Naphthacenedione, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, hydrochloride (1:1), (8S,10S)- Synonym
- Daunomycin, hydrochloride Synonym
- 5,12-Naphthacenedione, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, hydrochloride, (8S-cis)- Synonym
- 5,12-Naphthacenedione, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, hydrochloride, (8S,10S)- Synonym
- Daunorubicin hydrochloride Synonym
- Daunomycin chlorohydrate Synonym
- Daunoblastin Synonym
- Ondena Synonym
- Cerubidine Synonym
- Rubidomycin hydrochloride Synonym
- NDC 0082-4155 Synonym
- RP 13057 hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 563.99 g/mol | CAS Common Chemistry |
| 563.9870000000003 g/mol | RDKit | |
| 563.987 g/mol | RDKit | |
| 563.984 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)C)CC4OC5OC(C)C(O)C(N)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H29NO10.ClH/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;1H/t10-,14-,16-,17-,22+,27-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GUGHGUXZJWAIAS-QQYBVWGSSA-N | CAS Common Chemistry |
| Melting Point | 188-190 °C (decomp) | CAS Common Chemistry |
| Name | Daunorubicin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 185.84 Ų | RDKit |
| LogP | 1.4506999999999997 | RDKit |
| 1.4507 | RDKit | |
| Molar Refractivity | 137.59059999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 563.1558238399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 563.99 g/mol. Edit any field — others recompute live.
