4-[(2R,5S,7S,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 207256
• 分子式: C23H34O6
• 平均质量: 406.51246
• 单一同位素质量: 406.23553881
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)([C@@H](CC2[C@@]3([C@@H](CC[C@@H]12)C[C@H](CC3)O)CO)O)C)O
• Canonical SMILES: OC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1C2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C23H34O6/c1-21-16(13-8-20(27)29-11-13)5-7-23(21,28)17-3-2-14-9-15(25)4-6-22(14,12-24)18(17)10-19(21)26/h8,14-19,24-26,28H,2-7,9-12H2,1H3/t14-,15-,16+,17+,18?,19+,21-,22+,23-/m0/s1
• InChIKey: HTBPPXIZDUWCFX-BQMSIBAESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,5S,7S,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(2R,5S,7S,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164263166
• PubChem CID: 16401803

理论计算性质

• Acid pKa: 7.1511164
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.5461924
• LogD (pH = 7.4): 0.11359399
• Log P: 0.55577236
• 摩尔折射率: 106.9308 cm^3
• 极化性: 42.497013 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds