(4R)-N-cyclopropyl-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]pentanamide

• ChemBase编号: 224594
• 分子式: C27H45NO3
• 平均质量: 431.6511
• 单一同位素质量: 431.33994431
• 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)NC1CC1)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)NC1CC1)C)C)O)C
• InChI: InChI=1S/C27H45NO3/c1-16(4-9-24(31)28-18-5-6-18)20-7-8-21-25-22(11-13-27(20,21)3)26(2)12-10-19(29)14-17(26)15-23(25)30/h16-23,25,29-30H,4-15H2,1-3H3,(H,28,31)/t16-,17+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1
• InChIKey: DYVCWIDNNCVUOG-DPUIKJEASA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-cyclopropyl-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]pentanamide
• IUPAC传统名: (4R)-N-cyclopropyl-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]pentanamide

登记号

• PubChem SID: 164280504
• PubChem CID: 50925620

理论计算性质

• Acid pKa: 15.811127
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5956008
• LogD (pH = 7.4): 3.5956035
• Log P: 3.5956035
• 摩尔折射率: 123.2039 cm^3
• 极化性: 49.259212 Å^3
• 极化表面积: 69.56 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