(4R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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]pentanamide

• ChemBase编号: 226399
• 分子式: C32H47NO5
• 平均质量: 525.71928
• 单一同位素质量: 525.34542361
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)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)CC[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)C
• InChI: InChI=1S/C32H47NO5/c1-19(4-11-30(36)33-17-20-5-10-27-28(14-20)38-18-37-27)24-8-9-25-23-7-6-21-15-22(34)12-13-31(21,2)26(23)16-29(35)32(24,25)3/h5,10,14,19,21-26,29,34-35H,4,6-9,11-13,15-18H2,1-3H3,(H,33,36)/t19-,21-,22-,23+,24-,25+,26+,29+,31+,32-/m1/s1
• InChIKey: RGCAPUHMOOEGGZ-WHJGILOMSA-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,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]pentanamide
• IUPAC传统名: (4R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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]pentanamide

登记号

• PubChem SID: 164282309
• PubChem CID: 71692340

理论计算性质

• Acid pKa: 15.376146
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.555698
• LogD (pH = 7.4): 4.5556993
• Log P: 4.5556993
• 摩尔折射率: 146.2952 cm^3
• 极化性: 58.36202 Å^3
• 极化表面积: 88.02 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