5-(1S,2S,3R,4S,7R,8S,9R,10S,12S,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-tert-butyl (4R,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

• ChemBase编号: 166062
• 分子式: C48H59NO16
• 平均质量: 905.97916
• 单一同位素质量: 905.38338481
• SMILES: C12=C([C@H](C[C@](C1(C)C)([C@H]([C@H]1[C@](C(=O)[C@H]2OC(=O)C)([C@H]([C@@H]([C@@H]2[C@]1(CO2)OC(=O)C)O)O)C)OC(=O)c1ccccc1)O)OC(=O)[C@H]1[C@H](N(C(=O)OC(C)(C)C)C(O1)(C)C)c1ccccc1)C
• Canonical SMILES: CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)[C@H](O)[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]1OC(N([C@@H]1c1ccccc1)C(=O)OC(C)(C)C)(C)C)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
• InChI: InChI=1S/C48H59NO16/c1-24-29(61-41(56)34-31(27-18-14-12-15-19-27)49(45(9,10)64-34)42(57)65-43(4,5)6)22-48(58)39(62-40(55)28-20-16-13-17-21-28)35-46(11,37(54)33(60-25(2)50)30(24)44(48,7)8)36(53)32(52)38-47(35,23-59-38)63-26(3)51/h12-21,29,31-36,38-39,52-53,58H,22-23H2,1-11H3/t29-,31+,32-,33-,34+,35-,36-,38+,39-,46-,47+,48+/m0/s1
• InChIKey: OEUBJNBMNBRXPR-WTJAZYCFSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1S,2S,3R,4S,7R,8S,9R,10S,12S,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-15-yl 3-tert-butyl (4R,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• IUPAC传统名: 5-(1S,2S,3R,4S,7R,8S,9R,10S,12S,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-15-yl 3-tert-butyl (4R,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• 别名: N-Desbenzoyl-N-tert-butoxycarbonyl-N,O-isopropylidene 6α-Hydroxy Taxol; N-Desbenzoyl-N-tert-butoxycarbonyl-N,O-isopropylidene 6α-Hydroxy Paclitaxel

登记号

• PubChem SID: 162260195
• PubChem CID: 71315538

理论计算性质

• Acid pKa: 9.865394
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 3.9505773
• LogD (pH = 7.4): 3.9491122
• Log P: 3.9505959
• 摩尔折射率: 226.5028 cm^3
• 极化性: 90.78726 Å^3
• 极化表面积: 230.96 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - D288490

Protected Paclitaxel metabolite.