(2R,5R,10R,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 206324
• 分子式: C24H36O4
• 平均质量: 388.54024
• 单一同位素质量: 388.26135963
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](OC(=O)C)CC4)C)CC2)C[C@H]([C@@]1(C(=O)C)O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3C[C@H]([C@]2(O)C(=O)C)C)C)C1)C
• InChI: InChI=1S/C24H36O4/c1-14-12-21-19-7-6-17-13-18(28-16(3)26)8-10-22(17,4)20(19)9-11-23(21,5)24(14,27)15(2)25/h6,14,18-21,27H,7-13H2,1-5H3/t14-,18-,19-,20?,21?,22+,23+,24+/m1/s1
• InChIKey: PBWPIBBLWBUSGM-ZKBWWEFPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R,10R,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (2R,5R,10R,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

登记号

• PubChem SID: 164262234
• PubChem CID: 16401580

理论计算性质

• Acid pKa: 12.5557995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6400316
• LogD (pH = 7.4): 3.6400285
• Log P: 3.6400316
• 摩尔折射率: 108.7798 cm^3
• 极化性: 43.232933 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds