2-[(1S,2R,10R,11S,13R,14S,15S)-13,14-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl acetate

• ChemBase编号: 207980
• 分子式: C23H32O6
• 平均质量: 404.49658
• 单一同位素质量: 404.21988874
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)(C(=O)COC(=O)C)O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C23H32O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-19,26,28H,4-9,11-12H2,1-3H3/t16-,17+,18+,19-,21+,22+,23+/m1/s1
• InChIKey: IABSYWJWIJHHAI-DCCLSMNISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10R,11S,13R,14S,15S)-13,14-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1S,2R,10R,11S,13R,14S,15S)-13,14-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164263890
• PubChem CID: 11876242

理论计算性质

• Acid pKa: 11.762609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9501528
• LogD (pH = 7.4): 1.9501342
• Log P: 1.950153
• 摩尔折射率: 106.3205 cm^3
• 极化性: 42.130913 Å^3
• 极化表面积: 100.9 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