Berubicin hydrochlorideProduct ingredient for Berubicin
- Name
- Berubicin hydrochloride
- Drug Entry
- Berubicin
- Accession Number
- DBSALT003285
- Structure
Structure for Berubicin hydrochloride (DBSALT003285)
- Synonyms
- 5,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-4-O-(PHENYLMETHYL)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(HYDROXYACETYL)-1-METHOXY-, (8S,10S)-, HYDROCHLORIDE / 5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-4-O-(phenylmethyl)-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride, (8S,10S)- / 5,12-Naphthacenedione, 10-[[3-amino-2,3,6-trideoxy-4-O-(phenylmethyl)-a-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, hydrochloride, (8S,10S)- (9CI) / BERUBICIN HCL
- External IDs
- RTA 744 / RTA-744 / WP-744 / WP744
- UNII
- 7BA3X03948
- CAS Number
- 293736-67-1
- Weight
- Average: 670.11
Monoisotopic: 669.1976887 - Chemical Formula
- C34H36ClNO11
- InChI Key
- GPMIHHFZKBVWAZ-LMMKTYIZSA-N
- InChI
- InChI=1S/C34H35NO11.ClH/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40;/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3;1H/t16-,20-,22-,24-,33+,34-;/m0./s1
- IUPAC Name
- (8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-(benzyloxy)-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride
- SMILES
- Cl.[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](N)[C@H](OCC2=CC=CC=C2)[C@H](C)O1
- External Links
- ChemSpider
- 8050280
- ChEMBL
- CHEMBL2103796
- Predicted Properties
Property Value Source logP 3.26 Chemaxon pKa (Strongest Acidic) 9.48 Chemaxon pKa (Strongest Basic) 8.88 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 195.07 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 163.96 m3·mol-1 Chemaxon Polarizability 65.51 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon