2-[(2R,5S,10S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-oxoethyl acetate

• ChemBase编号: 206997
• 分子式: C23H34O4
• 平均质量: 374.51366
• 单一同位素质量: 374.24570957
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC[C@@H]1C(=O)COC(=O)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3CC[C@@H]2C(=O)COC(=O)C)C)C1)C
• InChI: InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3/t16-,17-,18?,19?,20+,22-,23-/m0/s1
• InChIKey: MDJRZSNPHZEMJH-CORKAIHOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,5S,10S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(2R,5S,10S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164262907
• PubChem CID: 16401741

理论计算性质

• Acid pKa: 17.188711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2052357
• LogD (pH = 7.4): 3.2052357
• Log P: 3.2052357
• 摩尔折射率: 104.6104 cm^3
• 极化性: 41.39284 Å^3
• 极化表面积: 63.6 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: Rare Derivatives of Natural Compounds