(4R)-N-(4-phenylbutan-2-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 226011
• 分子式: C34H53NO4
• 平均质量: 539.78892
• 单一同位素质量: 539.39745918
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)NC(CCc1ccccc1)C)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NC(CCc1ccccc1)C)C)C)O)C
• InChI: InChI=1S/C34H53NO4/c1-21(10-15-31(39)35-22(2)11-12-23-8-6-5-7-9-23)26-13-14-27-32-28(20-30(38)34(26,27)4)33(3)17-16-25(36)18-24(33)19-29(32)37/h5-9,21-22,24-30,32,36-38H,10-20H2,1-4H3,(H,35,39)/t21-,22?,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1
• InChIKey: ACYQQZDIPGOSLG-JIYUUBDISA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(4-phenylbutan-2-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-(4-phenylbutan-2-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164281921
• PubChem CID: 71692001

理论计算性质

• Acid pKa: 15.845845
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 4.7735004
• LogD (pH = 7.4): 4.7735057
• Log P: 4.7735057
• 摩尔折射率: 155.8956 cm^3
• 极化性: 62.047066 Å^3
• 极化表面积: 89.79 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