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

• ChemBase编号: 162495
• 分子式: C48H59NO15
• 平均质量: 889.97976
• 单一同位素质量: 889.38847019
• SMILES: C12=C([C@H](C[C@](C1(C)C)([C@H](C1[C@](C(=O)[C@@H]2OC(=O)C)([C@H](C[C@@H]2[C@]1(CO2)OC(=O)C)O)C)OC(=O)c1ccccc1)O)OC(=O)[C@H]1[C@@H](N(C(O1)(C)C)C(=O)OC(C)(C)C)c1ccccc1)C
• Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@](C2[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/C48H59NO15/c1-25-30(60-41(55)36-34(28-18-14-12-15-19-28)49(45(9,10)63-36)42(56)64-43(4,5)6)23-48(57)39(61-40(54)29-20-16-13-17-21-29)37-46(11,31(52)22-32-47(37,24-58-32)62-27(3)51)38(53)35(59-26(2)50)33(25)44(48,7)8/h12-21,30-32,34-37,39,52,57H,22-24H2,1-11H3/t30-,31-,32+,34-,35+,36+,37?,39-,46+,47-,48+/m0/s1
• InChIKey: PYACHFKTHWNCKY-OTHLTZSPSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-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 (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• IUPAC传统名: 5-(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-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 (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• 别名: 13-{[(3-tert-Butyloxycarbonyl)-2,2-dimethyl-4S-phenyl-1,3-oxazolidin-5R-yl]formyl} Baccatin III; (4S,5R)-2,2-Dimethyl-4-phenyl-3,5-oxazolidinedicarboxylic Acid 5-[(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl] 3-(1,1-dimethylethyl) Ester

登记号

• CAS号: 143527-72-4
• PubChem SID: 162256630
• PubChem CID: 71314140

理论计算性质

• Acid pKa: 10.37411
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): 4.640885
• LogD (pH = 7.4): 4.64043
• Log P: 4.6408906
• 摩尔折射率: 225.4057 cm^3
• 极化性: 90.1261 Å^3
• 极化表面积: 210.73 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: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B648540

Intermediate in the synthesis of taxol and its analogs.