(1S,2R,5S,10R,11S,15S)-14-[(E)-2-[(4-fluorophenyl)methylidene]hydrazin-1-ylidene]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase编号: 208062
• 分子式: C26H33FN2O
• 平均质量: 408.5514232
• 单一同位素质量: 408.25769191
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CCC1=N/N=C/c1ccc(F)cc1)C)C[C@H](CC2)O)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=N/N=C/c2ccc(cc2)F)C)C1)C
• InChI: InChI=1S/C26H33FN2O/c1-25-13-11-20(30)15-18(25)5-8-21-22-9-10-24(26(22,2)14-12-23(21)25)29-28-16-17-3-6-19(27)7-4-17/h3-7,16,20-23,30H,8-15H2,1-2H3/b28-16+,29-24?/t20-,21-,22-,23-,25-,26-/m0/s1
• InChIKey: AMLPMOKTYSXKFI-JAEDBGRHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10R,11S,15S)-14-[(E)-2-[(4-fluorophenyl)methylidene]hydrazin-1-ylidene]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC传统名: (1S,2R,5S,10R,11S,15S)-14-[(E)-2-[(4-fluorophenyl)methylidene]hydrazin-1-ylidene]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol

登记号

• PubChem SID: 164263972
• PubChem CID: 71753196

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.258917
• LogD (pH = 7.4): 5.2589173
• Log P: 5.2589173
• 摩尔折射率: 120.0315 cm^3
• 极化性: 45.713196 Å^3
• 极化表面积: 44.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds