ethyl (4R)-4-[(2S,5R,7S,10R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

• ChemBase编号: 204469
• 分子式: C26H44O4
• 平均质量: 420.62516
• 单一同位素质量: 420.32395989
• SMILES: [C@]12(C([C@H]3C([C@@]4([C@@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)CC[C@H]([C@H]1CCC2[C@]1(C)[C@@H](O)CC1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21?,22?,23+,25+,26-/m1/s1
• InChIKey: ZFVNCIMEWULGEX-OXEPHWHKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4R)-4-[(2S,5R,7S,10R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC传统名: ethyl (4R)-4-[(2S,5R,7S,10R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate

登记号

• PubChem SID: 164260379
• PubChem CID: 16401142

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.293961
• LogD (pH = 7.4): 4.293961
• Log P: 4.293961
• 摩尔折射率: 118.7145 cm^3
• 极化性: 47.70276 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 6
• 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