(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,9,11,12,15-pentakis(acetyloxy)-1,2-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-16-yl benzoate

• ChemBase编号: 304123
• 分子式: C37H46O15
• 平均质量: 730.75214
• 单一同位素质量: 730.28367077
• SMILES: C12=C([C@H]([C@@H]([C@](C1(C)C)([C@H]([C@H]1[C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)([C@H](C[C@@H]2[C@]1(CO2)OC(=O)C)OC(=O)C)C)O)O)OC(=O)c1ccccc1)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1C(=C2[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]3([C@H]([C@@H]([C@]([C@H]1OC(=O)c1ccccc1)(C2(C)C)O)O)[C@@]1(CO[C@@H]1C[C@@H]3OC(=O)C)OC(=O)C)C)C
• InChI: InChI=1S/C37H46O15/c1-17-26-28(49-20(4)40)31(50-21(5)41)35(9)24(47-18(2)38)15-25-36(16-46-25,52-22(6)42)29(35)30(43)37(45,34(26,7)8)32(27(17)48-19(3)39)51-33(44)23-13-11-10-12-14-23/h10-14,24-25,27-32,43,45H,15-16H2,1-9H3/t24-,25+,27+,28+,29-,30-,31-,32-,35+,36-,37-/m0/s1
• InChIKey: ZZJVBWJAVYPFDJ-PRWXGGKJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,9,11,12,15-pentakis(acetyloxy)-1,2-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-16-yl benzoate
• IUPAC传统名: (1S,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,9,11,12,15-pentakis(acetyloxy)-1,2-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-16-yl benzoate
• 别名: 14β-Benzoyloxy-2-deacetylbaccatin VI

登记号

• CAS号: 705973-69-9

理论计算性质

• Acid pKa: 12.389729
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.90844506
• LogD (pH = 7.4): 0.90844065
• Log P: 0.9084451
• 摩尔折射率: 174.5918 cm^3
• 极化性: 71.03271 Å^3
• 极化表面积: 207.49 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

• 外观: Oil