(4R,8S,9S,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

• ChemBase编号: 186223
• 分子式: C23H30O6
• 平均质量: 402.4807
• 单一同位素质量: 402.20423868
• SMILES: [C@@]12([C@@]3(C(C4C([C@@]5(C(=CC(=O)C=C5)CC4)C)C(C3)O)C[C@H]1OC(O2)(C)C)C)C(=O)O
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CCC1C2C(O)C[C@]2(C1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)O)C)C
• InChI: InChI=1S/C23H30O6/c1-20(2)28-17-10-15-14-6-5-12-9-13(24)7-8-21(12,3)18(14)16(25)11-22(15,4)23(17,29-20)19(26)27/h7-9,14-18,25H,5-6,10-11H2,1-4H3,(H,26,27)/t14?,15?,16?,17-,18?,21+,22+,23+/m1/s1
• InChIKey: FRRZIPPXTFWZML-KMAXENBASA-N

名称和登记号

名称

• IUPAC标准名: (4R,8S,9S,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-diene-8-carboxylic acid
• IUPAC传统名: (4R,8S,9S,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-diene-8-carboxylic acid

登记号

• PubChem SID: 164242133
• PubChem CID: 16396516

理论计算性质

• Acid pKa: 3.9596844
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8399088
• LogD (pH = 7.4): -0.7936021
• Log P: 2.3881335
• 摩尔折射率: 106.8085 cm^3
• 极化性: 41.603157 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 1
• 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