chempirical

Amrubicin

C25H25NO9CAS 110267-81-7483.47 g/mol

Open in Covalent MOL file
OH2NOHHOOHOHOOOO
AcetalAlcoholEtherKetonePhenolPrimary amine

Properties

Molecular formula
C25H25NO9
Molar mass
483.47 g/mol
Exact mass
483.1529 Da
logP
0.63Crippen estimate
Polar surface area
176.6 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
3
Stereocentres
S, S, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
110267-81-7
SMILES
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
InChIKey
VJZITPJGSQKZMX-XDPRQOKASA-N
InChI
InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1

Weigh it out

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

Names and synonyms

3 names
  • 5,12-Naphthacenedione, 9-acetyl-9-amino-7-[(2-deoxy-β-D-erythro-pentopyranosyl)oxy]-7,8,9,10-tetrahydro-6,11-dihydroxy-, (7S,9S)-
  • 5,12-Naphthacenedione, 9-acetyl-9-amino-7-[(2-deoxy-β-D-erythro-pentopyranosyl)oxy]-7,8,9,10-tetrahydro-6,11-dihydroxy-, (7S-cis)-
  • (7S,9S)-9-Acetyl-9-amino-7-[(2-deoxy-β-D-erythro-pentopyranosyl)oxy]-7,8,9,10-tetrahydro-6,11-dihydroxy-5,12-naphthacenedione

Work with Amrubicin

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

9-Acetyl-9-amino-6,7,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione92395-41-063 % similar Idarubicin58957-92-953 % similar Idarubicin hydrochloride57852-57-051 % similar (7S,9S)9-Acetyl-7,8,9,10-tetrahydro-6,7,9,11-tetrahydroxy-5,12-naphtacenedione60660-75-548 % similar Daunorubicin20830-81-344 % similar Daunorubicin hydrochloride23541-50-643 % similar Doxorubicin23214-92-841 % similar Epirubicin56420-45-241 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook