(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-[(2-methoxyphenyl)methyl]pentanamide

• ChemBase编号: 225990
• 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](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)NCc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C32H49NO4/c1-20(9-14-30(36)33-19-21-7-5-6-8-28(21)37-4)25-12-13-26-24-11-10-22-17-23(34)15-16-31(22,2)27(24)18-29(35)32(25,26)3/h5-8,20,22-27,29,34-35H,9-19H2,1-4H3,(H,33,36)/t20-,22-,23-,24+,25-,26+,27+,29+,31+,32-/m1/s1
• InChIKey: PVAGFVAGLLUTLO-AHXXUNFLSA-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-[(2-methoxyphenyl)methyl]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-[(2-methoxyphenyl)methyl]pentanamide

登记号

• PubChem SID: 164281900
• PubChem CID: 71691982

理论计算性质

• Acid pKa: 15.639949
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.774793
• LogD (pH = 7.4): 4.7747946
• Log P: 4.7747946
• 摩尔折射率: 146.9915 cm^3
• 极化性: 58.415653 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