4-{[(15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]oxy}-4-oxobutanoic acid

• ChemBase编号: 185169
• 分子式: C22H28O5
• 平均质量: 372.45472
• 单一同位素质量: 372.193674
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)O)CC2)CCC1OC(=O)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16?,17?,18?,19?,22-/m0/s1
• InChIKey: YJPIDPAGJSWWBE-RTRRFCSQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl]oxy}-4-oxobutanoic acid
• IUPAC传统名: 4-{[(15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl]oxy}-4-oxobutanoic acid

登记号

• PubChem SID: 164241079
• PubChem CID: 16396201

理论计算性质

• Acid pKa: 4.310468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7967315
• LogD (pH = 7.4): 1.0556319
• Log P: 4.0114894
• 摩尔折射率: 99.9495 cm^3
• 极化性: 39.35278 Å^3
• 极化表面积: 83.83 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: Rare Derivatives of Natural Compounds