(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,6,8,8a,10-pentakis(acetyloxy)-3a-hydroxy-2,4a,6,9a-tetramethyl-hexadecahydrocyclopenta[b]fluoren-1-yl benzoate

• ChemBase编号: 304092
• 分子式: C37H48O13
• 平均质量: 700.76922
• 单一同位素质量: 700.3094916
• SMILES: [C@@]12([C@@H]([C@H]([C@]3([C@@]([C@H]1OC(=O)C)([C@H]1[C@@](C3)([C@H](C[C@@](C1)(OC(=O)C)C)OC(=O)C)OC(=O)C)C)C)OC(=O)C)[C@H]([C@H](C2)C)OC(=O)c1ccccc1)O
• Canonical SMILES: CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C[C@]2(O)[C@@H]([C@@]2([C@@]1(C)C[C@@]1([C@H]2C[C@@](C[C@@H]1OC(=O)C)(C)OC(=O)C)OC(=O)C)C)OC(=O)C)C
• InChI: InChI=1S/C37H48O13/c1-19-15-36(44)28(29(19)48-31(43)25-13-11-10-12-14-25)30(46-21(3)39)34(8)18-37(50-24(6)42)26(35(34,9)32(36)47-22(4)40)16-33(7,49-23(5)41)17-27(37)45-20(2)38/h10-14,19,26-30,32,44H,15-18H2,1-9H3/t19-,26-,27-,28+,29-,30+,32+,33+,34-,35+,36+,37-/m0/s1
• InChIKey: IKVFCMXVZDVCLH-IEBUTITNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,6,8,8a,10-pentakis(acetyloxy)-3a-hydroxy-2,4a,6,9a-tetramethyl-hexadecahydrocyclopenta[b]fluoren-1-yl benzoate
• IUPAC传统名: (1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,6,8,8a,10-pentakis(acetyloxy)-3a-hydroxy-2,4a,6,9a-tetramethyl-decahydro-1H-cyclopenta[b]fluoren-1-yl benzoate
• 别名: 5,8,9,10,14-Pentaacetoxy- 3-benzoyloxy-15-hydroxypepluane

登记号

• CAS号: 210108-91-1

理论计算性质

• Acid pKa: 13.410295
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4803813
• LogD (pH = 7.4): 2.4803808
• Log P: 2.4803813
• 摩尔折射率: 171.665 cm^3
• 极化性: 69.87185 Å^3
• 极化表面积: 178.03 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: Powder