(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-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]pentanamide

• ChemBase编号: 225995
• 分子式: C32H45N3O3S
• 平均质量: 551.783
• 单一同位素质量: 551.31816332
• 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)Nc1nc(cs1)c1cnccc1)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)Nc1scc(n1)c1cccnc1)C)C)C
• InChI: InChI=1S/C32H45N3O3S/c1-19(6-11-29(38)35-30-34-27(18-39-30)20-5-4-14-33-17-20)24-9-10-25-23-8-7-21-15-22(36)12-13-31(21,2)26(23)16-28(37)32(24,25)3/h4-5,14,17-19,21-26,28,36-37H,6-13,15-16H2,1-3H3,(H,34,35,38)/t19-,21-,22-,23+,24-,25+,26+,28+,31+,32-/m1/s1
• InChIKey: GMMNKIJAHXWZIT-BMPHBQTPSA-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-[4-(pyridin-3-yl)-1,3-thiazol-2-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-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]pentanamide

登记号

• PubChem SID: 164281905
• PubChem CID: 71691986

理论计算性质

• Acid pKa: 10.760857
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 5.364271
• LogD (pH = 7.4): 5.383572
• Log P: 5.384007
• 摩尔折射率: 154.7631 cm^3
• 极化性: 61.88683 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6
• 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