(4R)-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]-N-(3,5-dimethoxyphenyl)pentanamide

• ChemBase编号: 224589
• 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)CC2)CC[C@@H]1[C@@H](CCC(=O)Nc1cc(cc(c1)OC)OC)C)C
• Canonical SMILES: COc1cc(NC(=O)CC[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3[C@@H](O)C[C@H]3[C@]2(C)CC[C@H](C3)O)C)cc(c1)OC
• InChI: InChI=1S/C32H49NO5/c1-19(6-9-29(36)33-21-16-23(37-4)18-24(17-21)38-5)25-7-8-26-30-27(11-13-32(25,26)3)31(2)12-10-22(34)14-20(31)15-28(30)35/h16-20,22,25-28,30,34-35H,6-15H2,1-5H3,(H,33,36)/t19-,20+,22-,25-,26+,27+,28+,30+,31+,32-/m1/s1
• InChIKey: SLFMAZZOKSVYJG-WZTDBLKMSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-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]-N-(3,5-dimethoxyphenyl)pentanamide
• IUPAC传统名: (4R)-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]-N-(3,5-dimethoxyphenyl)pentanamide

登记号

• PubChem SID: 164280499
• PubChem CID: 52994326

理论计算性质

• Acid pKa: 13.436108
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.8322644
• LogD (pH = 7.4): 4.8322644
• Log P: 4.832265
• 摩尔折射率: 150.4775 cm^3
• 极化性: 59.08272 Å^3
• 极化表面积: 88.02 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