(1R,2R,3R,5S,7S,8S,9R,10R)-2,7,9,10-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.03,8]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

• ChemBase编号: 304139
• 分子式: C37H44O11
• 平均质量: 664.73866
• 单一同位素质量: 664.28836223
• SMILES: C12=C(C(=O)C[C@H](C1(C)C)[C@H]([C@H]1[C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)([C@H](C[C@@H](C1=C)OC(=O)/C=C/c1ccccc1)OC(=O)C)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C(C(=O)C[C@@H]([C@H]2OC(=O)C)C1(C)C)C
• InChI: InChI=1S/C37H44O11/c1-19-27(42)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26,28-29,32-35H,2,17-18H2,1,3-9H3/b16-15+/t26-,28-,29-,32-,33+,34+,35-,37+/m0/s1
• InChIKey: SLJNSLIEGINNEE-UWUOQQJISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3R,5S,7S,8S,9R,10R)-2,7,9,10-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^3,^8]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate
• IUPAC传统名: (1R,2R,3R,5S,7S,8S,9R,10R)-2,7,9,10-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^3,^8]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate
• 别名: Taxinine B

登记号

• CAS号: 18457-44-8

理论计算性质

• Acid pKa: 18.483265
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9912229
• LogD (pH = 7.4): 3.9912229
• Log P: 3.9912229
• 摩尔折射率: 172.2507 cm^3
• 极化性: 68.55253 Å^3
• 极化表面积: 148.57 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder