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

• ChemBase编号: 306340
• 分子式: C31H40O12
• 平均质量: 604.6421
• 单一同位素质量: 604.25197672
• 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)O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)[C@@H]2O)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
• InChI: InChI=1S/C31H40O12/c1-14-20-22(41-15(2)32)25(37)29(6)18(34)12-19-30(13-40-19,43-16(3)33)23(29)26(42-27(38)17-10-8-7-9-11-17)31(39,28(20,4)5)24(36)21(14)35/h7-11,18-19,21-26,34-37,39H,12-13H2,1-6H3/t18-,19+,21+,22+,23-,24-,25-,26-,29+,30-,31+/m0/s1
• InChIKey: YFNJMSUUYCXOBD-UNRSFZBISA-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-bis(acetyloxy)-1,9,11,15,16-pentahydroxy-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-bis(acetyloxy)-1,9,11,15,16-pentahydroxy-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-hydroxybaccatin III; BBP03167

理论计算性质

• Acid pKa: 12.246431
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.4149312
• LogD (pH = 7.4): -0.41493732
• Log P: -0.41493112
• 摩尔折射率: 147.1373 cm^3
• 极化性: 59.46743 Å^3
• 极化表面积: 189.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder