(4R)-N-(6-methoxy-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: 226071
• 分子式: C32H46N2O5S
• 平均质量: 570.78304
• 单一同位素质量: 570.31274358
• 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](C[C@H]3O)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]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C32H46N2O5S/c1-17(5-10-28(38)34-30-33-24-9-6-20(39-4)15-26(24)40-30)21-7-8-22-29-23(16-27(37)32(21,22)3)31(2)12-11-19(35)13-18(31)14-25(29)36/h6,9,15,17-19,21-23,25,27,29,35-37H,5,7-8,10-14,16H2,1-4H3,(H,33,34,38)/t17-,18+,19-,21-,22+,23+,25-,27+,29+,31+,32-/m1/s1
• InChIKey: ZWWINOOUUBWGSW-VBYMKNQISA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(6-methoxy-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-(6-methoxy-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: 164281981
• PubChem CID: 71692050

理论计算性质

• Acid pKa: 10.740329
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.5835977
• LogD (pH = 7.4): 4.5834126
• Log P: 4.583601
• 摩尔折射率: 156.0738 cm^3
• 极化性: 62.48842 Å^3
• 极化表面积: 111.91 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