(4R)-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]-N-(2-phenylethyl)pentanamide

• ChemBase编号: 226238
• 分子式: C32H49NO3
• 平均质量: 495.73636
• 单一同位素质量: 495.37124443
• 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)NCCc1ccccc1)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)NCCc1ccccc1)C)C)C
• InChI: InChI=1S/C32H49NO3/c1-21(9-14-30(36)33-18-16-22-7-5-4-6-8-22)26-12-13-27-25-11-10-23-19-24(34)15-17-31(23,2)28(25)20-29(35)32(26,27)3/h4-8,21,23-29,34-35H,9-20H2,1-3H3,(H,33,36)/t21-,23-,24-,25+,26-,27+,28+,29+,31+,32-/m1/s1
• InChIKey: YWMBNLBPYJYPEV-OSLOGPOASA-N

名称和登记号

名称

• IUPAC标准名: (4R)-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]-N-(2-phenylethyl)pentanamide
• IUPAC传统名: (4R)-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]-N-(2-phenylethyl)pentanamide

登记号

• PubChem SID: 164282148
• PubChem CID: 71692201

理论计算性质

• Acid pKa: 16.018826
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.221125
• LogD (pH = 7.4): 5.221127
• Log P: 5.221127
• 摩尔折射率: 145.2833 cm^3
• 极化性: 57.75112 Å^3
• 极化表面积: 69.56 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