(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-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide

• ChemBase编号: 225988
• 分子式: C32H46N2O4S
• 平均质量: 554.78364
• 单一同位素质量: 554.31782896
• SMILES: c1(nc2c(s1)cc(cc2)OC)NC(=O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]2O)CC1)C)C
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C32H46N2O4S/c1-18(5-12-29(37)34-30-33-26-11-7-21(38-4)16-27(26)39-30)23-9-10-24-22-8-6-19-15-20(35)13-14-31(19,2)25(22)17-28(36)32(23,24)3/h7,11,16,18-20,22-25,28,35-36H,5-6,8-10,12-15,17H2,1-4H3,(H,33,34,37)/t18-,19-,20-,22+,23-,24+,25+,28+,31+,32-/m1/s1
• InChIKey: GBPVSKNMRMZXGD-UJFPLWCJSA-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-(6-methoxy-1,3-benzothiazol-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-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide

登记号

• PubChem SID: 164281898
• PubChem CID: 71691980

理论计算性质

• Acid pKa: 10.740329
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 5.8923626
• LogD (pH = 7.4): 5.8921776
• Log P: 5.892366
• 摩尔折射率: 154.4813 cm^3
• 极化性: 61.86342 Å^3
• 极化表面积: 91.68 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