(4R)-N-benzyl-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: 226094
• 分子式: C31H47NO4
• 平均质量: 497.70918
• 单一同位素质量: 497.35050899
• 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)NCc1ccccc1)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)NCc1ccccc1)C)C)O)C
• InChI: InChI=1S/C31H47NO4/c1-19(9-12-28(36)32-18-20-7-5-4-6-8-20)23-10-11-24-29-25(17-27(35)31(23,24)3)30(2)14-13-22(33)15-21(30)16-26(29)34/h4-8,19,21-27,29,33-35H,9-18H2,1-3H3,(H,32,36)/t19-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1
• InChIKey: DRESLENCCSHVNH-WTZIRUNOSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-benzyl-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-benzyl-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: 164282004
• PubChem CID: 71692073

理论计算性质

• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.678652
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.6236997
• LogD (pH = 7.4): 3.623701
• Log P: 3.623701
• 摩尔折射率: 142.1208 cm^3
• 极化性: 56.517147 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds