(4R)-1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-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]pentan-1-one

• ChemBase编号: 226429
• 分子式: C35H52ClNO4
• 平均质量: 586.24468
• 单一同位素质量: 585.35848683
• 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)N1CCC(CC1)(c1ccc(cc1)Cl)O)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)N1CCC(CC1)(O)c1ccc(cc1)Cl)C)C)C
• InChI: InChI=1S/C35H52ClNO4/c1-22(4-13-32(40)37-18-16-35(41,17-19-37)23-5-8-25(36)9-6-23)28-11-12-29-27-10-7-24-20-26(38)14-15-33(24,2)30(27)21-31(39)34(28,29)3/h5-6,8-9,22,24,26-31,38-39,41H,4,7,10-21H2,1-3H3/t22-,24-,26-,27+,28-,29+,30+,31+,33+,34-/m1/s1
• InChIKey: XWIZBPYXAGWGAD-MNMYVHHLSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-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]pentan-1-one
• IUPAC传统名: (4R)-1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-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]pentan-1-one

登记号

• PubChem SID: 164282339
• PubChem CID: 71692371

理论计算性质

• Acid pKa: 13.963157
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.0020075
• LogD (pH = 7.4): 5.0020146
• Log P: 5.0020146
• 摩尔折射率: 163.8437 cm^3
• 极化性: 65.014565 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: isomers
• 分类: Derivatives & analogs of Natural Compounds