2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[(4S,5S,6S)-5-hydroxy-6-methyl-4-(trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate

• ChemBase编号: 866357
• 分子式: C34H36F3NO13
• 平均质量: 723.6437496
• 单一同位素质量: 723.21387488
• SMILES: CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2C[C@H](NC(=O)C(F)(F)F)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
• Canonical SMILES: CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2C[C@H](NC(=O)C(F)(F)F)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
• InChI: InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22?,27+,33-/m0/s1
• InChIKey: ZOCKGBMQLCSHFP-WWJJURRESA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[(4S,5S,6S)-5-hydroxy-6-methyl-4-(trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate
• IUPAC传统名: 2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[(4S,5S,6S)-5-hydroxy-6-methyl-4-(trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl pentanoate
• 别名: 戊柔比星; Valrubicin

登记号

• CAS号: 56124-62-0

理论计算性质

• Acid pKa: 5.3925204
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 4.1866198
• LogD (pH = 7.4): 3.5059285
• Log P: 4.486147
• 摩尔折射率: 168.0281 cm^3
• 极化性: 64.89921 Å^3
• 极化表面积: 215.22 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false