ethyl 4-[(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]pentanoyl]piperazine-1-carboxylate

• ChemBase编号: 224726
• 分子式: C31H52N2O5
• 平均质量: 532.75498
• 单一同位素质量: 532.38762277
• 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)N1CCN(C(=O)OCC)CC1)C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[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/C31H52N2O5/c1-5-38-29(37)33-16-14-32(15-17-33)27(36)9-6-20(2)23-7-8-24-28-25(11-13-31(23,24)4)30(3)12-10-22(34)18-21(30)19-26(28)35/h20-26,28,34-35H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25+,26+,28+,30+,31-/m1/s1
• InChIKey: GXOSOLHKVMYJQT-RZAQPKAOSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(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]pentanoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(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]pentanoyl]piperazine-1-carboxylate

登记号

• PubChem SID: 164280636
• PubChem CID: 52994361

理论计算性质

• Acid pKa: 18.296339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.403825
• LogD (pH = 7.4): 3.403828
• Log P: 3.4038281
• 摩尔折射率: 147.5829 cm^3
• 极化性: 58.541073 Å^3
• 极化表面积: 90.31 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