(4R)-N-benzyl-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]pentanamide

• ChemBase编号: 223283
• 分子式: C31H47NO3
• 平均质量: 481.70978
• 单一同位素质量: 481.35559437
• 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)NCc1ccccc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCc1ccccc1)C)C)O)C
• InChI: InChI=1S/C31H47NO3/c1-20(9-12-28(35)32-19-21-7-5-4-6-8-21)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-23(33)17-22(30)18-27(29)34/h4-8,20,22-27,29,33-34H,9-19H2,1-3H3,(H,32,35)/t20-,22+,23-,24-,25+,26+,27+,29+,30+,31-/m1/s1
• InChIKey: YJXVFRWCHMYWTD-FQEVQUCMSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-benzyl-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]pentanamide
• IUPAC传统名: (4R)-N-benzyl-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]pentanamide

登记号

• PubChem SID: 164279193
• PubChem CID: 49652111

理论计算性质

• Log P: 4.854512
• 摩尔折射率: 140.6053 cm^3
• 极化性: 55.90523 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.774548
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.8545113
• LogD (pH = 7.4): 4.854512

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds