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

• ChemBase编号: 204119
• 分子式: C24H36O5
• 平均质量: 404.53964
• 单一同位素质量: 404.25627425
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)C[C@H]([C@@]1(C(=O)COC(=O)C)O)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3C[C@H]([C@]2(O)C(=O)COC(=O)C)C)C)C1)C
• InChI: InChI=1S/C24H36O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h5,14,17-20,26,28H,6-13H2,1-4H3/t14-,17+,18-,19?,20?,22+,23+,24+/m1/s1
• InChIKey: UREXXQAEJYMHKC-KCVAGPIGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260029
• PubChem CID: 16401061

理论计算性质

• Acid pKa: 12.473809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8227835
• LogD (pH = 7.4): 2.82278
• Log P: 2.8227835
• 摩尔折射率: 110.482 cm^3
• 极化性: 43.86505 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 4
• 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