chempirical

Idarubicin

C26H27NO9CAS 58957-92-9497.50 g/mol

Open in Covalent MOL file
OHOOHHOOH2NHOOOO
AcetalAlcoholEtherKetonePhenolPrimary amine

Properties

Molecular formula
C26H27NO9
Molar mass
497.50 g/mol
Exact mass
497.1686 Da
logP
1.02Crippen estimate
Polar surface area
176.6 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
3
Stereocentres
S, S, R, S, S, Sin SMILES atom order

Identifiers

CAS number
58957-92-9
SMILES
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIKey
XDXDZDZNSLXDNA-TZNDIEGXSA-N
InChI
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • 5,12-Naphthacenedione, 9-acetyl-7-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)-
  • (7S,9S)-9-Acetyl-7-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy-5,12-naphthacenedione
  • 4-Demethoxydaunomycin
  • 4-Demethoxydaunorubicin
  • Demethoxydaunorubicin
  • 1-Demethoxydaunorubicin
  • 4-DMD
  • (7S,9S)-9-Acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
  • 5,12-Naphthacenedione, 9-acetyl-7-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S,9S)-

Work with Idarubicin

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

Idarubicin hydrochloride57852-57-095 % similar Daunorubicin20830-81-382 % similar Daunorubicin hydrochloride23541-50-679 % similar Doxorubicin23214-92-868 % similar Epirubicin56420-45-268 % similar Doxorubicin hydrochloride25316-40-966 % similar Epirubicin hydrochloride56390-09-166 % similar Amrubicin110267-81-753 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook