(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-2-ylmethyl)pentanamide

• ChemBase编号: 226342
• 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)NCc1ncccc1)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)NCc1ccccn1)C)C)C
• InChI: InChI=1S/C30H46N2O3/c1-19(7-12-28(35)32-18-21-6-4-5-15-31-21)24-10-11-25-23-9-8-20-16-22(33)13-14-29(20,2)26(23)17-27(34)30(24,25)3/h4-6,15,19-20,22-27,33-34H,7-14,16-18H2,1-3H3,(H,32,35)/t19-,20-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1
• InChIKey: MQDDJIPAADLFAB-YAIFJCAJSA-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-2-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-2-ylmethyl)pentanamide

登记号

• PubChem SID: 164282252
• PubChem CID: 71692286

理论计算性质

• Acid pKa: 15.480678
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.7782817
• LogD (pH = 7.4): 3.7960339
• Log P: 3.7962654
• 摩尔折射率: 137.8492 cm^3
• 极化性: 54.999287 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