(2R,13E,15S)-13-[(4-chlorophenyl)methylidene]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one

• ChemBase编号: 188688
• 分子式: C26H31ClO2
• 平均质量: 410.97614
• 单一同位素质量: 410.20125791
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)C/C(=C\c2ccc(Cl)cc2)/C1=O)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3C/C(=C\c3ccc(cc3)Cl)/C2=O)C)C1)C
• InChI: InChI=1S/C26H31ClO2/c1-25-11-9-20(28)15-18(25)5-8-21-22(25)10-12-26(2)23(21)14-17(24(26)29)13-16-3-6-19(27)7-4-16/h3-7,13,20-23,28H,8-12,14-15H2,1-2H3/b17-13+/t20?,21?,22?,23?,25-,26-/m0/s1
• InChIKey: XNIHMWPAFYIFGK-RTXJLFGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,13E,15S)-13-[(4-chlorophenyl)methylidene]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• IUPAC传统名: (2R,13E,15S)-13-[(4-chlorophenyl)methylidene]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one

登记号

• PubChem SID: 164244598
• PubChem CID: 16397165

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.0201964
• LogD (pH = 7.4): 6.0201964
• Log P: 6.0201964
• 摩尔折射率: 119.6101 cm^3
• 极化性: 46.389675 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds