5-(1S,2S,3R,4S,7R,8S,9S,10S,12R,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 (4S,5R)-4-[4-(benzyloxy)phenyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

• ChemBase编号: 165479
• 分子式: C55H65NO17
• 平均质量: 1012.1011
• 单一同位素质量: 1011.42524963
• 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(O1)(C)C)C(=O)OC(C)(C)C)c1ccc(cc1)OCc1ccccc1)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]1c1ccc(cc1)OCc1ccccc1)C(=O)OC(C)(C)C)(C)C)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
• InChI: InChI=1S/C55H65NO17/c1-29-36(69-48(63)41-38(56(52(9,10)72-41)49(64)73-50(4,5)6)33-22-24-35(25-23-33)66-27-32-18-14-12-15-19-32)26-55(65)46(70-47(62)34-20-16-13-17-21-34)42-53(11,44(61)40(68-30(2)57)37(29)51(55,7)8)43(60)39(59)45-54(42,28-67-45)71-31(3)58/h12-25,36,38-43,45-46,59-60,65H,26-28H2,1-11H3/t36-,38-,39-,40+,41+,42-,43+,45+,46-,53-,54+,55+/m0/s1
• InChIKey: RUPIULTUPFCTAL-XOZXZNEJSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1S,2S,3R,4S,7R,8S,9S,10S,12R,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 (4S,5R)-4-[4-(benzyloxy)phenyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
• IUPAC传统名: 5-(1S,2S,3R,4S,7R,8S,9S,10S,12R,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 (4S,5R)-4-[4-(benzyloxy)phenyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
• 别名: 7-epi N-Desbenzoyl-N-tert-butoxycarbonyl-N,O-isopropylidene-3'-p-O-benzyl-6α-hydroxy Paclitaxel

登记号

• PubChem SID: 162259612
• PubChem CID: 71315229

理论计算性质

• Acid pKa: 9.865394
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 5.517379
• LogD (pH = 7.4): 5.515914
• Log P: 5.517398
• 摩尔折射率: 257.5786 cm^3
• 极化性: 102.852325 Å^3
• 极化表面积: 240.19 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloroform; Ethyl Acetate
• 外观: White Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D204090

Paclitaxel derivative.