(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-(3,4,5-trimethoxyphenyl)pentanamide

• ChemBase编号: 225811
• 分子式: C33H51NO6
• 平均质量: 557.76114
• 单一同位素质量: 557.37163836
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1cc(c(c(c1)OC)OC)OC)C)C
• Canonical SMILES: COc1cc(NC(=O)CC[C@H]([C@H]2CC[C@@H]3[C@]2(C)[C@@H](O)C[C@H]2[C@H]3CC[C@H]3[C@]2(C)CC[C@H](C3)O)C)cc(c1OC)OC
• InChI: InChI=1S/C33H51NO6/c1-19(7-12-30(37)34-21-16-27(38-4)31(40-6)28(17-21)39-5)24-10-11-25-23-9-8-20-15-22(35)13-14-32(20,2)26(23)18-29(36)33(24,25)3/h16-17,19-20,22-26,29,35-36H,7-15,18H2,1-6H3,(H,34,37)/t19-,20-,22-,23+,24-,25+,26+,29+,32+,33-/m1/s1
• InChIKey: QYFFMBSJTIKXDW-OIJOEDHYSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(3,4,5-trimethoxyphenyl)pentanamide
• IUPAC传统名: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(3,4,5-trimethoxyphenyl)pentanamide

登记号

• PubChem SID: 164281721
• PubChem CID: 71753581

理论计算性质

• Acid pKa: 13.898524
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.752547
• LogD (pH = 7.4): 4.7525473
• Log P: 4.7525473
• 摩尔折射率: 156.8637 cm^3
• 极化性: 61.608456 Å^3
• 极化表面积: 97.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds