(4R)-N-[2-(2-methoxyphenyl)ethyl]-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: 225963
• 分子式: C33H51NO5
• 平均质量: 541.76174
• 单一同位素质量: 541.37672374
• 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)NCCc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CCNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C33H51NO5/c1-20(9-12-30(38)34-16-14-21-7-5-6-8-28(21)39-4)24-10-11-25-31-26(19-29(37)33(24,25)3)32(2)15-13-23(35)17-22(32)18-27(31)36/h5-8,20,22-27,29,31,35-37H,9-19H2,1-4H3,(H,34,38)/t20-,22+,23-,24-,25+,26+,27-,29+,31+,32+,33-/m1/s1
• InChIKey: DVGARQVWEHOOJY-FNTYMBJESA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-[2-(2-methoxyphenyl)ethyl]-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-[2-(2-methoxyphenyl)ethyl]-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: 164281873
• PubChem CID: 71691959

理论计算性质

• Acid pKa: 15.729898
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.7546887
• LogD (pH = 7.4): 3.754691
• Log P: 3.754691
• 摩尔折射率: 153.339 cm^3
• 极化性: 60.878025 Å^3
• 极化表面积: 99.02 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