(2S,10S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),6-dien-5-one

• ChemBase编号: 181068
• 分子式: C21H28O4
• 平均质量: 344.44462
• 单一同位素质量: 344.19875938
• SMILES: C12=CC[C@@]3([C@@](C(=O)CO)(CCC3[C@@H]2CCC2=CC(=O)CC[C@]12C)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h6,11,15,17,22,25H,3-5,7-10,12H2,1-2H3/t15-,17?,19+,20+,21+/m1/s1
• InChIKey: BCFCRXOJOFDUMZ-VSNOEPSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,10S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),6-dien-5-one
• IUPAC传统名: (2S,10S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),6-dien-5-one

登记号

• PubChem SID: 164236978
• PubChem CID: 16395119

理论计算性质

• Acid pKa: 12.581433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1783516
• LogD (pH = 7.4): 2.1783488
• Log P: 2.1783516
• 摩尔折射率: 96.6575 cm^3
• 极化性: 37.39907 Å^3
• 极化表面积: 74.6 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