chempirical

Pirarubicin

C32H37NO12CAS 72496-41-4627.64 g/mol

Open in Covalent MOL file
OOOHHOOOHOOHONH2OOO
AcetalAlcoholEtherKetonePhenolPrimary amine

Properties

Molecular formula
C32H37NO12
Molar mass
627.64 g/mol
Exact mass
627.2316 Da
Melting point
184–186 °C (decomposes)
logP
1.55Crippen estimate
Polar surface area
204.3 Ų
H-bond donors / acceptors
5 / 13
Rotatable bonds
7
Stereocentres
S, S, R, S, S, R, Sin SMILES atom order

Identifiers

CAS number
72496-41-4
SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
InChIKey
KMSKQZKKOZQFFG-YXRRJAAWSA-N
InChI
InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1

Weigh it out

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

Names and synonyms

10 names
  • 5,12-Naphthacenedione, 10-[[3-amino-2,3,6-trideoxy-4-O-[(2R)-tetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-, (8S,10S)-
  • 5,12-Naphthacenedione, 10-[[3-amino-2,3,6-trideoxy-4-O-(tetrahydro-2H-pyran-2-yl)-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, [8S-[8α,10α(S*)]]-
  • 5,12-Naphthacenedione, 10-[[3-amino-2,3,6-trideoxy-4-O-[(2R)-tetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-
  • (8S,10S)-10-[[3-Amino-2,3,6-trideoxy-4-O-[(2R)-tetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,12-naphthacenedione
  • 4′-O-Tetrahydropyranyladriamycin
  • THP-Adriamycin
  • (2′′R)-4′-O-Tetrahydropyranyladriamycin
  • Pinorubicin
  • (2′′R)-4′-O-Tetrahydropyranyldoxorubicin
  • Therarubicin

Work with Pirarubicin

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

Doxorubicin23214-92-877 % similar Epirubicin56420-45-277 % similar Doxorubicin hydrochloride25316-40-974 % similar Epirubicin hydrochloride56390-09-174 % similar Nemorubicin108852-90-065 % similar Daunorubicin20830-81-364 % similar Daunorubicin hydrochloride23541-50-662 % similar Doxo-emch151038-96-955 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook