Aclarubicin hydrochlorideProduct ingredient for Aclarubicin
- Name
- Aclarubicin hydrochloride
- Drug Entry
- Aclarubicin
- Accession Number
- DBSALT001935
- Structure
Structure for Aclarubicin hydrochloride (DBSALT001935)
- Synonyms
- Aclacinomycin A hydrochloride / Aclarubicin HCl
- UNII
- 501948RI66
- CAS Number
- 75443-99-1
- Weight
- Average: 848.34
Monoisotopic: 847.3181977 - Chemical Formula
- C42H54ClNO15
- InChI Key
- KUSMIBXCRZTVML-PCCPLWKKSA-N
- InChI
- InChI=1S/C42H53NO15.ClH/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29;/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3;1H/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+;/m0./s1
- IUPAC Name
- methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate hydrochloride
- SMILES
- Cl.[H][C@]1(O)C[C@]([H])(O[C@]2([H])[C@]([H])(C)O[C@]([H])(C[C@]2([H])N(C)C)O[C@@]2([H])C[C@](O)(CC)[C@]([H])(C(=O)OC)C3=CC4=C(C(O)=C23)C(=O)C2=C(C=CC=C2O)C4=O)O[C@@]([H])(C)[C@@]1([H])O[C@@]1([H])CCC(=O)[C@]([H])(C)O1
- External Links
- ChemSpider
- 135503
- ChEBI
- 31171
- ChEMBL
- CHEMBL1697719
- Predicted Properties
Property Value Source Water Solubility 0.218 mg/mL ALOGPS logP 2.79 ALOGPS logP 3.98 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 7.47 Chemaxon pKa (Strongest Basic) 8.64 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 217.05 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 203.87 m3·mol-1 Chemaxon Polarizability 85.4 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon