13-{[(3-t-Boc)-2,2-dimethyl-4S-phenyl-1,3-oxazolidin-5R-yl]formyl}-7-O-(2,2,2-trichloroethyl)oxy]carbonyl) Baccatin III
13-{[(3-t-Boc)-2,2-dimethyl-4S-phenyl-1,3-oxazolidin-5R-yl]formyl}-7-O-(2,2,2-trichloroethyl)oxy]carbonyl) Baccatin III · CAS 143527-73-5
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 13-{[(3-t-Boc)-2,2-dimethyl-4S-phenyl-1,3-oxazolidin-5R-yl]formyl}-7-O-(2,2,2-trichloroethyl)oxy]carbonyl) Baccatin III
- CAS
- 143527-73-5
- CID
- 10920232
- IUPAC 名称
- 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 13-{[(3-t-Boc)-2,2-dimethyl-4S-phenyl-1,3-oxazolidin-5R-yl]formyl}-7-O-(2,2,2-trichloroethyl)oxy]carbonyl) Baccatin III
- CAS
- 143527-73-5
- CID
- 10920232
- IUPAC 名称
- 3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
分子属性
- 分子式
- C51H60Cl3NO17
- 分子量
- 1065.4 g/mol
- 精确质量
- 1063.292683 Da
- 单同位素质量
- 1063.292683 Da
- XLogP
- 7.4
- 极性表面积
- 226 Ų
- 氢键供体
- 1
- 氢键受体
- 17
- 可旋转键
- 17
- 重原子数
- 72
- 净电荷
- 0
- 结构复杂度
- 2190
结构标识
- InChIKey
- QTSBQWAZXIXUNK-WGIZYWROSA-N
- SMILES
- CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@H]5[C@@H](N(C(O5)(C)C)C(=O)OC(C)(C)C)C6=CC=CC=C6)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC(=O)OCC(Cl)(Cl)Cl)C)OC(=O)C
- InChI
- InChI=1S/C51H60Cl3NO17/c1-26-31(67-42(60)37-35(29-18-14-12-15-19-29)55(47(9,10)71-37)43(61)72-45(4,5)6)23-50(63)40(69-41(59)30-20-16-13-17-21-30)38-48(11,39(58)36(66-27(2)56)34(26)46(50,7)8)32(68-44(62)65-25-51(52,53)54)22-33-49(38,24-64-33)70-28(3)57/h12-21,31-33,35-38,40,63H,22-25H2,1-11H3/t31-,32-,33+,35-,36+,37+,38-,40-,48+,49-,50+/m0/s1