(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate

• ChemBase编号: 312739
• 分子式: C45H57NO14
• 平均质量: 835.93238
• 单一同位素质量: 835.37790551
• SMILES: [C@@]12([C@@H]([C@]3([C@@H](C[C@@H]1OC)OC3)OC(=O)C)[C@@H]([C@]1(C(C(=C([C@H](C1)OC(=O)[C@@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)O)C)[C@H](C2=O)OC)(C)C)O)OC(=O)c1ccccc1)C
• Canonical SMILES: CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
• InChI: InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35?,37-,43+,44-,45+/m0/s1
• InChIKey: BMQGVNUXMIRLCK-FREYRPHJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-2-yl benzoate
• IUPAC传统名: cabazitaxel
• 别名: XRP-6258; Cabazitaxel (Jevtana)

登记号

• CAS号: 183133-96-2

理论计算性质

• Acid pKa: 11.967099
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): 4.203044
• LogD (pH = 7.4): 4.2030325
• Log P: 4.203044
• 摩尔折射率: 213.4041 cm^3
• 极化性: 85.22958 Å^3
• 极化表面积: 202.45 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Free Base