methyl (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: 206307
• 分子式: C25H42O4
• 平均质量: 406.59858
• 单一同位素质量: 406.30830982
• 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)OC)C)C
• Canonical SMILES: COC(=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/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20?,21?,22+,24+,25-/m1/s1
• InChIKey: ZHUOOEGSSFNTNP-FYZNVLKYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (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: methyl (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: 164262217
• PubChem CID: 16401578

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9371529
• LogD (pH = 7.4): 3.9371533
• Log P: 3.9371533
• 摩尔折射率: 113.9659 cm^3
• 极化性: 45.86178 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 5
• 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