5-(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(triethylsilyl)oxy]-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: 162491
• 分子式: C54H73NO15Si
• 平均质量: 1004.24062
• 单一同位素质量: 1003.47494717
• 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[Si](CC)(CC)CC)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[Si](O[C@@H]1C[C@H]2OC[C@]2(C2[C@]1(C)C(=O)[C@H](OC(=O)C)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)OC(=O)[C@@H]1OC(N([C@H]1c1ccccc1)C(=O)OC(C)(C)C)(C)C)OC(=O)C)(CC)CC
• InChI: InChI=1S/C54H73NO15Si/c1-15-71(16-2,17-3)70-37-28-38-53(30-63-38,67-33(6)57)43-45(66-46(59)35-26-22-19-23-27-35)54(62)29-36(31(4)39(50(54,10)11)41(64-32(5)56)44(58)52(37,43)14)65-47(60)42-40(34-24-20-18-21-25-34)55(51(12,13)68-42)48(61)69-49(7,8)9/h18-27,36-38,40-43,45,62H,15-17,28-30H2,1-14H3/t36-,37+,38+,40-,41+,42+,43?,45-,52+,53-,54+/m0/s1
• InChIKey: AJTSEHSYOHISAY-FDWKPWCKSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(triethylsilyl)oxy]-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,9R,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(triethylsilyl)oxy]-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: (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-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl] 3-(1,1-dimethylethyl) Ester; 13-{[(3-N-Boc)-2,2-dimethyl-4S-phenyl-1,3-oxazolidin-5R-yl]formyl}-7-O-(triethylsilyl) Baccatin III

登记号

• CAS号: 143527-71-3
• PubChem SID: 162256626
• PubChem CID: 71314139

理论计算性质

• Acid pKa: 11.200104
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 7.7329993
• LogD (pH = 7.4): 7.732931
• Log P: 7.733
• 摩尔折射率: 255.694 cm^3
• 极化性: 104.133934 Å^3
• 极化表面积: 199.73 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate

详细说明

Toronto Research Chemicals - B648480

A precursor to Paclitaxel.