(6R)-6-[(2R,5S,10S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]heptan-2-one

• ChemBase编号: 205272
• 分子式: C26H42O2
• 平均质量: 386.61048
• 单一同位素质量: 386.31848058
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCCC(=O)C)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3CC[C@@H]2[C@@H](CCCC(=O)C)C)C)C1)C
• InChI: InChI=1S/C26H42O2/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24,28H,5-7,9-16H2,1-4H3/t17-,20+,21+,22-,23?,24?,25+,26-/m1/s1
• InChIKey: NYJPQNDSCIEILZ-JKODOUIUSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-6-[(2R,5S,10S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]heptan-2-one
• IUPAC传统名: (6R)-6-[(2R,5S,10S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]heptan-2-one

登记号

• PubChem SID: 164261182
• PubChem CID: 16401330

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.390685
• LogD (pH = 7.4): 5.390685
• Log P: 5.390685
• 摩尔折射率: 116.6834 cm^3
• 极化性: 46.169907 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 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