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

• ChemBase编号: 165480
• 分子式: C55H63NO15
• 平均质量: 978.08642
• 单一同位素质量: 977.41977032
• SMILES: C12=C([C@H](C[C@](C1(C)C)([C@H]([C@H]1[C@](C(=O)[C@@H]2OC(=O)C)(C=C[C@@H]2[C@]1(CO2)OC(=O)C)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=C[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/C55H63NO15/c1-31-38(67-48(61)43-41(56(52(9,10)70-43)49(62)71-50(4,5)6)35-22-24-37(25-23-35)64-29-34-18-14-12-15-19-34)28-55(63)46(68-47(60)36-20-16-13-17-21-36)44-53(11,27-26-39-54(44,30-65-39)69-33(3)58)45(59)42(66-32(2)57)40(31)51(55,7)8/h12-27,38-39,41-44,46,63H,28-30H2,1-11H3/t38-,39+,41-,42+,43+,44-,46-,53+,54-,55+/m0/s1
• InChIKey: LVMZFPJXYIMMNQ-UWXWFKKCSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1S,2S,3R,4S,7R,10R,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadeca-8,13-dien-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,10R,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadeca-8,13-dien-15-yl 3-tert-butyl (4S,5R)-4-[4-(benzyloxy)phenyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
• 别名: N-Desbenzoyl-N-tert-butoxycarbonyl-N,O-isopropylidene-3'-p-O-benzyl-6,7-dehydro Paclitaxel

登记号

• PubChem SID: 162259613
• PubChem CID: 71315230

理论计算性质

• Acid pKa: 11.176217
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 7.3052826
• LogD (pH = 7.4): 7.3052106
• Log P: 7.305283
• 摩尔折射率: 255.9722 cm^3
• 极化性: 101.30039 Å^3
• 极化表面积: 199.73 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; Dichloromethane; Ethyl Acetate
• 外观: White Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D204095

Paclitaxel derivative.