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

• ChemBase编号: 184138
• 分子式: C23H34O5
• 平均质量: 390.51306
• 单一同位素质量: 390.24062419
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CCC2[C@@]3([C@H](CC[C@@H]12)C[C@H](CC3)O)CO)C)O
• Canonical SMILES: OC[C@]12CC[C@@H](C[C@H]1CC[C@@H]1C2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16+,17-,18?,19-,21-,22-,23+/m1/s1
• InChIKey: CDMVQQAHEQVSMF-LHUTUEIVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,5S,7R,10R,11S,14R,15R)-5,11-dihydroxy-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,7R,10R,11S,14R,15R)-5,11-dihydroxy-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: 164240048
• PubChem CID: 16395894

理论计算性质

• Acid pKa: 7.1826363
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.777666
• LogD (pH = 7.4): 1.364234
• Log P: 1.7865834
• 摩尔折射率: 105.4153 cm^3
• 极化性: 41.84968 Å^3
• 极化表面积: 86.99 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 Genuine Natural Compounds