2-[(1S,2R,5S,10R,11S,14R,15S)-5-(acetyloxy)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-oxoethyl acetate

• ChemBase编号: 209293
• 分子式: C25H36O6
• 平均质量: 432.54974
• 单一同位素质量: 432.25118887
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC1)C[C@@H](OC(=O)C)CC3)C)CC2)O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C
• InChI: InChI=1S/C25H36O6/c1-15(26)30-14-22(28)25(29)12-9-21-19-6-5-17-13-18(31-16(2)27)7-10-23(17,3)20(19)8-11-24(21,25)4/h5,18-21,29H,6-14H2,1-4H3/t18-,19+,20-,21-,23-,24-,25-/m0/s1
• InChIKey: OTNAVSJAMNLXPF-BSXCMTNWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,5S,10R,11S,14R,15S)-5-(acetyloxy)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1S,2R,5S,10R,11S,14R,15S)-5-(acetyloxy)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164265203
• PubChem CID: 107403

理论计算性质

• Acid pKa: 12.616928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.898936
• LogD (pH = 7.4): 2.8989334
• Log P: 2.898936
• 摩尔折射率: 115.1619 cm^3
• 极化性: 45.87089 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 6
• 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