(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-(dimethyl-1,3-thiazol-2-yl)pentanamide

• ChemBase编号: 224641
• 分子式: C29H46N2O3S
• 平均质量: 502.75214
• 单一同位素质量: 502.32291434
• SMILES: c1(nc(c(s1)C)C)NC(=O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC1)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)Nc1sc(c(n1)C)C)C)C)O)C
• InChI: InChI=1S/C29H46N2O3S/c1-16(6-9-25(34)31-27-30-17(2)18(3)35-27)21-7-8-22-26-23(11-13-29(21,22)5)28(4)12-10-20(32)14-19(28)15-24(26)33/h16,19-24,26,32-33H,6-15H2,1-5H3,(H,30,31,34)/t16-,19+,20-,21-,22+,23+,24+,26+,28+,29-/m1/s1
• InChIKey: KHIPFAUEFHSFAI-FSXOJXJGSA-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-(dimethyl-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-(dimethyl-1,3-thiazol-2-yl)pentanamide

登记号

• PubChem SID: 164280551
• PubChem CID: 52994341

理论计算性质

• Acid pKa: 10.877218
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.267876
• LogD (pH = 7.4): 5.2677436
• Log P: 5.2678814
• 摩尔折射率: 141.8806 cm^3
• 极化性: 55.35671 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds