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

• ChemBase编号: 224495
• 分子式: C31H45NO5
• 平均质量: 511.6927
• 单一同位素质量: 511.32977355
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)Nc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1ccc2c(c1)OCO2)C)C)O)C
• InChI: InChI=1S/C31H45NO5/c1-18(4-9-28(35)32-20-5-8-26-27(16-20)37-17-36-26)22-6-7-23-29-24(11-13-31(22,23)3)30(2)12-10-21(33)14-19(30)15-25(29)34/h5,8,16,18-19,21-25,29,33-34H,4,6-7,9-15,17H2,1-3H3,(H,32,35)/t18-,19+,21-,22-,23+,24+,25+,29+,30+,31-/m1/s1
• InChIKey: LKWQZRINPGMYOE-CTDRJHQXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280405
• PubChem CID: 52994298

理论计算性质

• Acid pKa: 14.223239
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.7708406
• LogD (pH = 7.4): 4.7708406
• Log P: 4.770841
• 摩尔折射率: 143.318 cm^3
• 极化性: 56.513123 Å^3
• 极化表面积: 88.02 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