(4R)-N-(1,3-benzothiazol-2-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 225984
• 分子式: C31H44N2O4S
• 平均质量: 540.75706
• 单一同位素质量: 540.3021789
• SMILES: c1(nc2c(s1)cccc2)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)C[C@@H]2O)CC1)C)C
• Canonical SMILES: O=C(Nc1nc2c(s1)cccc2)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C31H44N2O4S/c1-17(8-11-27(37)33-29-32-23-6-4-5-7-25(23)38-29)20-9-10-21-28-22(16-26(36)31(20,21)3)30(2)13-12-19(34)14-18(30)15-24(28)35/h4-7,17-22,24,26,28,34-36H,8-16H2,1-3H3,(H,32,33,37)/t17-,18+,19-,20-,21+,22+,24-,26+,28+,30+,31-/m1/s1
• InChIKey: ARTCGJNYOYEOLD-NJULOIRLSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(1,3-benzothiazol-2-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-(1,3-benzothiazol-2-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164281894
• PubChem CID: 71691976

理论计算性质

• Acid pKa: 10.734007
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 4.741269
• LogD (pH = 7.4): 4.741081
• Log P: 4.7412724
• 摩尔折射率: 149.6106 cm^3
• 极化性: 59.97163 Å^3
• 极化表面积: 102.68 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