(2S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),6-diene-14-carbonitrile

• ChemBase编号: 184525
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: C12=CC[C@]3(C(C2CCC2=CC(=O)CC[C@]12C)CC[C@@]3(C#N)O)C
• Canonical SMILES: N#C[C@@]1(O)CCC2[C@]1(C)CC=C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C20H25NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h6,11,15,17,23H,3-5,7-10H2,1-2H3/t15?,17?,18-,19-,20-/m0/s1
• InChIKey: WAYJZBKPYHUYKH-SAETXWKOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),6-diene-14-carbonitrile
• IUPAC传统名: (2S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),6-diene-14-carbonitrile

登记号

• PubChem SID: 164240435
• PubChem CID: 13035459

理论计算性质

• Acid pKa: 11.855947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.723923
• LogD (pH = 7.4): 2.723908
• Log P: 2.7239232
• 摩尔折射率: 90.3835 cm^3
• 极化性: 34.700165 Å^3
• 极化表面积: 61.09 Å^2
• 可自由旋转的化学键: 0
• 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