methyl 2-[(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]pentanamido]acetate

• ChemBase编号: 224759
• 分子式: C27H45NO5
• 平均质量: 463.6499
• 单一同位素质量: 463.32977355
• 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)NCC(=O)OC)C)C
• Canonical SMILES: COC(=O)CNC(=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/C27H45NO5/c1-16(5-8-23(31)28-15-24(32)33-4)19-6-7-20-25-21(10-12-27(19,20)3)26(2)11-9-18(29)13-17(26)14-22(25)30/h16-22,25,29-30H,5-15H2,1-4H3,(H,28,31)/t16-,17+,18-,19-,20+,21+,22+,25+,26+,27-/m1/s1
• InChIKey: REHGWUTXKUILCR-IMLYGNJHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(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]pentanamido]acetate
• IUPAC传统名: methyl 2-[(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]pentanamido]acetate

登记号

• PubChem SID: 164280669
• PubChem CID: 52994378

理论计算性质

• Acid pKa: 12.794791
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7539158
• LogD (pH = 7.4): 2.7539148
• Log P: 2.7539163
• 摩尔折射率: 126.8464 cm^3
• 极化性: 50.76758 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds