(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-(6-methoxypyridin-3-yl)pentanamide

• ChemBase编号: 226353
• 分子式: C30H46N2O4
• 平均质量: 498.69724
• 单一同位素质量: 498.34575796
• 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)Nc1cnc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cn1)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C30H46N2O4/c1-18(5-11-27(35)32-20-7-12-28(36-4)31-17-20)23-9-10-24-22-8-6-19-15-21(33)13-14-29(19,2)25(22)16-26(34)30(23,24)3/h7,12,17-19,21-26,33-34H,5-6,8-11,13-16H2,1-4H3,(H,32,35)/t18-,19-,21-,22+,23-,24+,25+,26+,29+,30-/m1/s1
• InChIKey: UWQTXBKPCBPSHI-SEGADCSLSA-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-(6-methoxypyridin-3-yl)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-(6-methoxypyridin-3-yl)pentanamide

登记号

• PubChem SID: 164282263
• PubChem CID: 71692295

理论计算性质

• Acid pKa: 13.113369
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.4445224
• LogD (pH = 7.4): 4.444672
• Log P: 4.444675
• 摩尔折射率: 142.0939 cm^3
• 极化性: 55.671547 Å^3
• 极化表面积: 91.68 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