(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-[(4-methoxyphenyl)methyl]pentanamide

• ChemBase编号: 224030
• 分子式: C32H49NO4
• 平均质量: 511.73576
• 单一同位素质量: 511.36615905
• 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)NCc1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=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/C32H49NO4/c1-20(5-12-29(36)33-19-21-6-8-24(37-4)9-7-21)25-10-11-26-30-27(14-16-32(25,26)3)31(2)15-13-23(34)17-22(31)18-28(30)35/h6-9,20,22-23,25-28,30,34-35H,5,10-19H2,1-4H3,(H,33,36)/t20-,22+,23-,25-,26+,27+,28+,30+,31+,32-/m1/s1
• InChIKey: RRAVDHRMXKCJGN-DLYMLRSUSA-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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]pentanamide

登记号

• PubChem SID: 164279940
• PubChem CID: 49652678

理论计算性质

• Acid pKa: 15.603837
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.69684
• LogD (pH = 7.4): 4.696841
• Log P: 4.696841
• 摩尔折射率: 147.0685 cm^3
• 极化性: 58.415405 Å^3
• 极化表面积: 78.79 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