(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-(4-methoxyphenyl)ethyl]pentanamide

• ChemBase编号: 223673
• 分子式: C33H51NO4
• 平均质量: 525.76234
• 单一同位素质量: 525.38180912
• 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)NCCc1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=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/C33H51NO4/c1-21(5-12-30(37)34-18-15-22-6-8-25(38-4)9-7-22)26-10-11-27-31-28(14-17-33(26,27)3)32(2)16-13-24(35)19-23(32)20-29(31)36/h6-9,21,23-24,26-29,31,35-36H,5,10-20H2,1-4H3,(H,34,37)/t21-,23+,24-,26-,27+,28+,29+,31+,32+,33-/m1/s1
• InChIKey: HCEFOXDFPSSZIP-WUHYSFJTSA-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-(4-methoxyphenyl)ethyl]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-(4-methoxyphenyl)ethyl]pentanamide

登记号

• PubChem SID: 164279583
• PubChem CID: 49652405

理论计算性质

• Acid pKa: 15.81007
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.9855003
• LogD (pH = 7.4): 4.9855022
• Log P: 4.9855022
• 摩尔折射率: 151.8235 cm^3
• 极化性: 60.260105 Å^3
• 极化表面积: 78.79 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