(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-(5-acetamido-2-methoxyphenyl)pentanamide

• ChemBase编号: 225806
• 分子式: C33H50N2O5
• 平均质量: 554.7605
• 单一同位素质量: 554.37197271
• 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)Nc1cc(NC(=O)C)ccc1OC)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C)NC(=O)C
• InChI: InChI=1S/C33H50N2O5/c1-19(6-13-31(39)35-28-17-22(34-20(2)36)8-12-29(28)40-5)25-10-11-26-24-9-7-21-16-23(37)14-15-32(21,3)27(24)18-30(38)33(25,26)4/h8,12,17,19,21,23-27,30,37-38H,6-7,9-11,13-16,18H2,1-5H3,(H,34,36)(H,35,39)/t19-,21-,23-,24+,25-,26+,27+,30+,32+,33-/m1/s1
• InChIKey: FFEWSOLOTFRBGH-AHAFYLACSA-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-(5-acetamido-2-methoxyphenyl)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-(5-acetamido-2-methoxyphenyl)pentanamide

登记号

• PubChem SID: 164281716
• PubChem CID: 71753577

理论计算性质

• Acid pKa: 12.3226385
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 4.3055997
• LogD (pH = 7.4): 4.3055954
• Log P: 4.3056
• 摩尔折射率: 158.8003 cm^3
• 极化性: 61.44773 Å^3
• 极化表面积: 107.89 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