chempirical

Daunorubicin

C27H29NO10CAS 20830-81-3527.53 g/mol

Open in Covalent MOL file
OOOHHOOOHOONH2OHO
AcetalAlcoholEtherKetonePhenolPrimary amine

Properties

Molecular formula
C27H29NO10
Molar mass
527.53 g/mol
Exact mass
527.1791 Da
Melting point
208–209 °C
logP
1.03Crippen 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
20830-81-3
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
InChIKey
STQGQHZAVUOBTE-VGBVRHCVSA-N
InChI
InChI=1S/C27H29NO10/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/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

19 names · show all
  • 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-, (8S,10S)-
  • Daunomycin
  • 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-, (8S-cis)-
  • (8S,10S)-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-5,12-naphthacenedione
  • Rubomycin C
  • Daunorubicine
  • NSC 82151
  • RP 13057
  • Rubidomycin
  • Acetyladriamycin
  • Cerubidin
  • Leukaemomycin C
  • (+)-Daunomycin
  • Daunomycine
  • DaunoXome
  • NSC 83142
  • Daunoblastina
  • (7S,9S)-9-Acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,l 1-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
  • FSL 0507

Work with Daunorubicin

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

Daunorubicin hydrochloride23541-50-696 % similar Doxorubicin23214-92-884 % similar Epirubicin56420-45-284 % similar Idarubicin58957-92-982 % similar Doxorubicin hydrochloride25316-40-981 % similar Epirubicin hydrochloride56390-09-181 % similar Idarubicin hydrochloride57852-57-079 % similar Doxo-emch151038-96-964 % similar

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

Elsewhere

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