(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-(3,3-diphenylpropyl)pentanamide

• ChemBase编号: 226386
• 分子式: C39H55NO3
• 平均质量: 585.8589
• 单一同位素质量: 585.41819463
• 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)NCCC(c1ccccc1)c1ccccc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCC(c1ccccc1)c1ccccc1)C)C)C
• InChI: InChI=1S/C39H55NO3/c1-26(14-19-37(43)40-23-21-31(27-10-6-4-7-11-27)28-12-8-5-9-13-28)33-17-18-34-32-16-15-29-24-30(41)20-22-38(29,2)35(32)25-36(42)39(33,34)3/h4-13,26,29-36,41-42H,14-25H2,1-3H3,(H,40,43)/t26-,29-,30-,32+,33-,34+,35+,36+,38+,39-/m1/s1
• InChIKey: SKIFEYCBTZJALY-BZJUQLSASA-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-(3,3-diphenylpropyl)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-(3,3-diphenylpropyl)pentanamide

登记号

• PubChem SID: 164282296
• PubChem CID: 71692328

理论计算性质

• Acid pKa: 16.034588
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 7.0865154
• LogD (pH = 7.4): 7.086519
• Log P: 7.086519
• 摩尔折射率: 174.5279 cm^3
• 极化性: 69.21007 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 9
• 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