(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-(3-methoxyphenyl)pentanamide

• ChemBase编号: 224634
• 分子式: C31H47NO4
• 平均质量: 497.70918
• 单一同位素质量: 497.35050899
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)Nc1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C31H47NO4/c1-19(8-11-28(35)32-21-6-5-7-23(18-21)36-4)24-9-10-25-29-26(13-15-31(24,25)3)30(2)14-12-22(33)16-20(30)17-27(29)34/h5-7,18-20,22,24-27,29,33-34H,8-17H2,1-4H3,(H,32,35)/t19-,20+,22-,24-,25+,26+,27+,29+,30+,31-/m1/s1
• InChIKey: FZLYZYQGEJXUFV-LQXYMEBESA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(3-methoxyphenyl)pentanamide
• IUPAC传统名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(3-methoxyphenyl)pentanamide

登记号

• PubChem SID: 164280544
• PubChem CID: 52994339

理论计算性质

• Acid pKa: 13.785154
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.989936
• LogD (pH = 7.4): 4.989936
• Log P: 4.9899364
• 摩尔折射率: 144.0143 cm^3
• 极化性: 56.56461 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 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