(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-(3,4,5-trimethoxyphenyl)pentanamide

• ChemBase编号: 224690
• 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](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[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)CC[C@H]2[C@H]3[C@@H](O)C[C@H]3[C@]2(C)CC[C@H](C3)O)C)cc(c1OC)OC
• InChI: InChI=1S/C33H51NO6/c1-19(7-10-29(37)34-21-17-27(38-4)31(40-6)28(18-21)39-5)23-8-9-24-30-25(12-14-33(23,24)3)32(2)13-11-22(35)15-20(32)16-26(30)36/h17-20,22-26,30,35-36H,7-16H2,1-6H3,(H,34,37)/t19-,20+,22-,23-,24+,25+,26+,30+,32+,33-/m1/s1
• InChIKey: ZZWTVHXZYLYKSW-WTUHEAFQSA-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-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)pentanamide

登记号

• PubChem SID: 164280600
• PubChem CID: 52994352

理论计算性质

• Acid pKa: 13.898524
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.6745934
• LogD (pH = 7.4): 4.6745934
• Log P: 4.6745934
• 摩尔折射率: 156.9407 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