chempirical

Daunorubicin hydrochloride

C27H30ClNO10CAS 23541-50-6563.98 g/mol

Open in Covalent MOL file
OOOHHOOOHOONH2OHOHCl
AcetalAlcoholEtherKetonePhenolPrimary amine

Properties

Molecular formula
C27H30ClNO10
Molar mass
563.98 g/mol
Exact mass
563.1558 Da
Melting point
188–190 °C (decomposes)
logP
1.45Crippen estimate
Polar surface area
185.8 Ų
H-bond donors / acceptors
5 / 11
Rotatable bonds
4
Stereocentres
S, S, R, S, S, Sin SMILES atom order

Identifiers

CAS 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
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • 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)-
  • Daunomycin, hydrochloride
  • 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)-
  • 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)-
  • Daunomycin chlorohydrate
  • Daunoblastin
  • Ondena
  • Cerubidine
  • Rubidomycin hydrochloride
  • NDC 0082-4155
  • RP 13057 hydrochloride

Work with Daunorubicin hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Daunorubicin20830-81-396 % similar Doxorubicin hydrochloride25316-40-984 % similar Epirubicin hydrochloride56390-09-184 % similar Idarubicin hydrochloride57852-57-083 % similar Doxorubicin23214-92-881 % similar Epirubicin56420-45-281 % similar Idarubicin58957-92-979 % similar Doxo-emch151038-96-963 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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