(4R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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: 226164
• 分子式: C32H47NO6
• 平均质量: 541.71868
• 单一同位素质量: 541.34033823
• 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)NCc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCc1ccc2c(c1)OCO2)C)C)O)C
• InChI: InChI=1S/C32H47NO6/c1-18(4-9-29(37)33-16-19-5-8-26-27(12-19)39-17-38-26)22-6-7-23-30-24(15-28(36)32(22,23)3)31(2)11-10-21(34)13-20(31)14-25(30)35/h5,8,12,18,20-25,28,30,34-36H,4,6-7,9-11,13-17H2,1-3H3,(H,33,37)/t18-,20+,21-,22-,23+,24+,25-,28+,30+,31+,32-/m1/s1
• InChIKey: DYQYXAFPOKVRFS-MZANBNHFSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164282074
• PubChem CID: 71692133

理论计算性质

• Acid pKa: 15.271071
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.2469332
• LogD (pH = 7.4): 3.2469344
• Log P: 3.2469344
• 摩尔折射率: 147.8877 cm^3
• 极化性: 58.9924 Å^3
• 极化表面积: 108.25 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