(4R)-4-[(2S,5R,7R,9R,10R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

• ChemBase编号: 207240
• 分子式: C24H40O4
• 平均质量: 392.572
• 单一同位素质量: 392.29265976
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@@H](C[C@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)O)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1C2CC[C@]2(C1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C
• InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18?,19?,20-,22+,23+,24-/m1/s1
• InChIKey: RUDATBOHQWOJDD-IASIMIGYSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(2S,5R,7R,9R,10R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• IUPAC传统名: (4R)-4-[(2S,5R,7R,9R,10R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid

登记号

• PubChem SID: 164263150
• PubChem CID: 16401799

理论计算性质

• Acid pKa: 4.595946
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7592297
• LogD (pH = 7.4): 0.98345095
• Log P: 3.7133055
• 摩尔折射率: 109.2738 cm^3
• 极化性: 43.768806 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds