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

• ChemBase编号: 198804
• 分子式: C22H32O4
• 平均质量: 360.48708
• 单一同位素质量: 360.2300595
• SMILES: [C@]12([C@](CCC1[C@H]1C([C@@]3(C(=CC1)C[C@H](CC3)OC=O)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=CO[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3CC[C@]2(O)C(=O)C)C)C1)C
• InChI: InChI=1S/C22H32O4/c1-14(24)22(25)11-8-19-17-5-4-15-12-16(26-13-23)6-9-20(15,2)18(17)7-10-21(19,22)3/h4,13,16-19,25H,5-12H2,1-3H3/t16-,17+,18?,19?,20-,21-,22-/m0/s1
• InChIKey: LIQRRNOQIKMVTQ-GJDHURBLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254714
• PubChem CID: 16399258

理论计算性质

• Acid pKa: 12.699632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.22636
• LogD (pH = 7.4): 3.226358
• Log P: 3.22636
• 摩尔折射率: 99.8177 cm^3
• 极化性: 39.553318 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