(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-(2,5-dimethoxyphenyl)pentanamide

• ChemBase编号: 224622
• 分子式: C32H49NO5
• 平均质量: 527.73516
• 单一同位素质量: 527.36107367
• 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(ccc1OC)OC)C)C
• Canonical SMILES: COc1ccc(cc1NC(=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)OC
• InChI: InChI=1S/C32H49NO5/c1-19(6-11-29(36)33-26-18-22(37-4)7-10-28(26)38-5)23-8-9-24-30-25(13-15-32(23,24)3)31(2)14-12-21(34)16-20(31)17-27(30)35/h7,10,18-21,23-25,27,30,34-35H,6,8-9,11-17H2,1-5H3,(H,33,36)/t19-,20+,21-,23-,24+,25+,27+,30+,31+,32-/m1/s1
• InChIKey: WDOTUPMCBRTHQJ-KUHQDFSLSA-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-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)pentanamide

登记号

• PubChem SID: 164280532
• PubChem CID: 52994335

理论计算性质

• Acid pKa: 12.239212
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.8322644
• LogD (pH = 7.4): 4.8322587
• Log P: 4.832265
• 摩尔折射率: 150.4775 cm^3
• 极化性: 59.08305 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 7
• 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