(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-(pyridin-4-ylmethyl)pentanamide

• ChemBase编号: 225959
• 分子式: C30H46N2O3
• 平均质量: 482.69784
• 单一同位素质量: 482.35084334
• 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)NCc1ccncc1)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)NCc1ccncc1)C)C)C
• InChI: InChI=1S/C30H46N2O3/c1-19(4-9-28(35)32-18-20-11-14-31-15-12-20)24-7-8-25-23-6-5-21-16-22(33)10-13-29(21,2)26(23)17-27(34)30(24,25)3/h11-12,14-15,19,21-27,33-34H,4-10,13,16-18H2,1-3H3,(H,32,35)/t19-,21-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1
• InChIKey: JEQAQJJLUJSSQN-RGHZRNNISA-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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)pentanamide

登记号

• PubChem SID: 164281869
• PubChem CID: 71691957

理论计算性质

• Acid pKa: 15.533794
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.605105
• LogD (pH = 7.4): 3.7131724
• Log P: 3.7147934
• 摩尔折射率: 138.3714 cm^3
• 极化性: 54.99818 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds