methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(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

• ChemBase编号: 130452
• 分子式: C42H53NO15
• 平均质量: 811.86792
• 单一同位素质量: 811.34152
• SMILES: CCC1(CC(c2c(C1C(=O)OC)cc1c(c2O)C(=O)c2c(C1=O)cccc2O)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CCC(=O)C(O1)C)O)N(C)C)O
• Canonical SMILES: COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O
• InChI: InChI=1S/C42H53NO15/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
• InChIKey: USZYSDMBJDPRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(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
• IUPAC传统名: aclarubicin
• 别名: Aclarubicin

登记号

• CAS号: 57576-44-0
• PubChem SID: 162224731
• PubChem CID: 2008; 42474
• ATC码: L01DB04
• CHEMBL: 1697719
• Chemspider ID: 1931
• KEGG ID: D02756
• 美国药典/FDA物质标识码: 74KXF8I502
• 维基百科标题: Aclarubicin

理论计算性质

• Acid pKa: 8.852602
• 质子受体: 15
• 质子供体: 4
• LogD (pH = 5.5): 2.3184693
• LogD (pH = 7.4): 4.07009
• Log P: 4.4961123
• 摩尔折射率: 203.8658 cm^3
• 极化性: 81.107834 Å^3
• 极化表面积: 217.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: IV
• 法定药品分级: Rx-only