(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-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

• ChemBase编号: 866333
• 分子式: C27H30ClNO11
• 平均质量: 579.9802
• 单一同位素质量: 579.15073847
• SMILES: OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl
• Canonical SMILES: OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl
• InChI: InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22+,27-;/m0./s1
• InChIKey: MWWSFMDVAYGXBV-RUELKSSGSA-N

名称和登记号

名称

• IUPAC标准名: (8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-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
• IUPAC传统名: doxorubicin hydrochloride
• 别名: 盐酸多柔比星; Doxorubicin hydrochloride

登记号

• CAS号: 25316-40-9

理论计算性质

• Acid pKa: 7.9960976
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -1.3113565
• LogD (pH = 7.4): 0.096642464
• Log P: 0.5269777
• 摩尔折射率: 134.5937 cm^3
• 极化性: 52.692078 Å^3
• 极化表面积: 206.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false