(4R)-N-(2,4-dimethoxyphenyl)-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: 225215
• 分子式: C32H49NO6
• 平均质量: 543.73456
• 单一同位素质量: 543.35598829
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)Nc1c(cc(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=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/C32H49NO6/c1-18(6-11-29(37)33-25-10-7-21(38-4)16-27(25)39-5)22-8-9-23-30-24(17-28(36)32(22,23)3)31(2)13-12-20(34)14-19(31)15-26(30)35/h7,10,16,18-20,22-24,26,28,30,34-36H,6,8-9,11-15,17H2,1-5H3,(H,33,37)/t18-,19+,20-,22-,23+,24+,26-,28+,30+,31+,32-/m1/s1
• InChIKey: UHZGHFWQRWABSH-FPBQJAJTSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-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: 164281125
• PubChem CID: 56723763

理论计算性质

• Acid pKa: 12.809385
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.601453
• LogD (pH = 7.4): 3.601452
• Log P: 3.6014538
• 摩尔折射率: 151.993 cm^3
• 极化性: 59.71103 Å^3
• 极化表面积: 108.25 Å^2
• 可自由旋转的化学键: 7
• 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