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

• ChemBase编号: 304145
• 分子式: C33H42O13
• 平均质量: 646.67878
• 单一同位素质量: 646.2625414
• SMILES: C12=C([C@H]([C@@H]([C@](C1(C)C)([C@H]([C@H]1[C@]([C@H]([C@@H]2OC(=O)C)O)([C@H](C[C@@H]2[C@]1(CO2)OC(=O)C)O)C)OC(=O)c1ccccc1)O)O)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1C(=C2[C@@H](OC(=O)C)[C@H](O)[C@]3([C@H]([C@@H]([C@]([C@H]1O)(C2(C)C)O)OC(=O)c1ccccc1)[C@@]1(CO[C@@H]1C[C@@H]3O)OC(=O)C)C)C
• InChI: InChI=1S/C33H42O13/c1-15-22-24(44-17(3)35)26(38)31(7)20(37)13-21-32(14-42-21,46-18(4)36)25(31)28(45-29(40)19-11-9-8-10-12-19)33(41,30(22,5)6)27(39)23(15)43-16(2)34/h8-12,20-21,23-28,37-39,41H,13-14H2,1-7H3/t20-,21+,23+,24+,25-,26-,27-,28-,31+,32-,33+/m0/s1
• InChIKey: SMMKFLQKTRZJCF-CAEDTEOSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,12,15-tris(acetyloxy)-1,9,11,16-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-2-yl benzoate
• IUPAC传统名: (1R,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,12,15-tris(acetyloxy)-1,9,11,16-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-2-yl benzoate
• 别名: 9-Dihydro-14-hydroxy-13-O-acetylbaccatin III; BBP00233

理论计算性质

• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 12.261584
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.02619421
• LogD (pH = 7.4): 0.026188318
• Log P: 0.026194286
• 摩尔折射率: 156.2888 cm^3
• 极化性: 63.322243 Å^3
• 极化表面积: 195.35 Å^2

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 97.5