(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-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide

• ChemBase编号: 224730
• 分子式: C29H47N3O3S
• 平均质量: 517.76678
• 单一同位素质量: 517.33381338
• SMILES: s1c(nnc1C(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)Nc1nnc(s1)C(C)C)C)C)O)C
• InChI: InChI=1S/C29H47N3O3S/c1-16(2)26-31-32-27(36-26)30-24(35)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(33)14-18(28)15-23(25)34/h16-23,25,33-34H,6-15H2,1-5H3,(H,30,32,35)/t17-,18+,19-,20-,21+,22+,23+,25+,28+,29-/m1/s1
• InChIKey: MJTOZAWNQCWJAU-QMZZWRFISA-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-[5-(propan-2-yl)-1,3,4-thiadiazol-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-(5-isopropyl-1,3,4-thiadiazol-2-yl)pentanamide

登记号

• PubChem SID: 164280640
• PubChem CID: 52994363

理论计算性质

• Acid pKa: 10.445306
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.9734845
• LogD (pH = 7.4): 4.973119
• Log P: 4.97349
• 摩尔折射率: 145.9977 cm^3
• 极化性: 56.4289 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