chempirical

Idarubicin hydrochloride

C26H28ClNO9CAS 57852-57-0533.96 g/mol

Open in Covalent MOL file
OHOOHHOOH2NHOOOOHCl
AcetalAlcoholEtherKetonePhenolPrimary amine

Properties

Molecular formula
C26H28ClNO9
Molar mass
533.96 g/mol
Exact mass
533.1453 Da
Melting point
183–185 °C
logP
1.44Crippen 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
57852-57-0
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.Cl
InChIKey
JVHPTYWUBOQMBP-RVFAQHLVSA-N
InChI
InChI=1S/C26H27NO9.ClH/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;1H/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

8 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-, hydrochloride (1:1), (7S,9S)-
  • 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-, hydrochloride, (7S-cis)-
  • 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-, hydrochloride, (7S,9S)-
  • 4-Demethoxydaunorubicin hydrochloride
  • Idamycin
  • Zavedos
  • 4-DMD HCl
  • NSC 256439

Work with Idarubicin 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

Idarubicin58957-92-995 % similar Daunorubicin hydrochloride23541-50-683 % similar Daunorubicin20830-81-379 % similar Doxorubicin hydrochloride25316-40-969 % similar Epirubicin hydrochloride56390-09-169 % similar Doxorubicin23214-92-866 % similar Epirubicin56420-45-266 % similar Doxo-emch151038-96-951 % similar

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

Elsewhere

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