(4R)-N-[(4-methoxyphenyl)methyl]-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: 226368
• 分子式: C32H49NO5
• 平均质量: 527.73516
• 单一同位素质量: 527.36107367
• 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)NCc1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=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/C32H49NO5/c1-19(5-12-29(37)33-18-20-6-8-23(38-4)9-7-20)24-10-11-25-30-26(17-28(36)32(24,25)3)31(2)14-13-22(34)15-21(31)16-27(30)35/h6-9,19,21-22,24-28,30,34-36H,5,10-18H2,1-4H3,(H,33,37)/t19-,21+,22-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
• InChIKey: OEKYIYPRTQFNMT-FMDQHECTSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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: 164282278
• PubChem CID: 71692309

理论计算性质

• Acid pKa: 15.522033
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.4660282
• LogD (pH = 7.4): 3.4660296
• Log P: 3.4660296
• 摩尔折射率: 148.584 cm^3
• 极化性: 59.0348 Å^3
• 极化表面积: 99.02 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