Aclarubicin hydrochlorideProduct ingredient for Aclarubicin

Name
Aclarubicin hydrochloride
Drug Entry
Aclarubicin
Accession Number
DBSALT001935
Structure
Thumb
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
PropertyValueSource
Water Solubility0.218 mg/mLALOGPS
logP2.79ALOGPS
logP3.98ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.47ChemAxon
pKa (Strongest Basic)8.64ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area217.05 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity203.87 m3·mol-1ChemAxon
Polarizability85.4 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon