(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-(4-methyl-1,3-thiazol-2-yl)pentanamide

• ChemBase编号: 224743
• 分子式: C28H44N2O3S
• 平均质量: 488.72556
• 单一同位素质量: 488.30726428
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)Nc1nc(cs1)C)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1scc(n1)C)C)C)O)C
• InChI: InChI=1S/C28H44N2O3S/c1-16(5-8-24(33)30-26-29-17(2)15-34-26)20-6-7-21-25-22(10-12-28(20,21)4)27(3)11-9-19(31)13-18(27)14-23(25)32/h15-16,18-23,25,31-32H,5-14H2,1-4H3,(H,29,30,33)/t16-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1
• InChIKey: AFANHXJOTKVRAQ-YHKWVCOCSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
• IUPAC传统名: (4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N-(4-methyl-1,3-thiazol-2-yl)pentanamide

登记号

• PubChem SID: 164280653
• PubChem CID: 52994370

理论计算性质

• Acid pKa: 10.784034
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.6220174
• LogD (pH = 7.4): 4.62185
• Log P: 4.6220202
• 摩尔折射率: 136.8243 cm^3
• 极化性: 53.596905 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 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