(2R,5S,15S)-14-[(1R)-1-hydroxy-1-[(5R)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 192669
• 分子式: C29H45NO4
• 平均质量: 471.6719
• 单一同位素质量: 471.33485893
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)C)CC4)C)CC2)CCC1[C@]([C@@H]1ON=C(C1)C(C)C)(O)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2[C@]([C@@H]2ON=C(C2)C(C)C)(O)C)C)C1)C
• InChI: InChI=1S/C29H45NO4/c1-17(2)24-16-26(34-30-24)29(6,32)25-10-9-22-21-8-7-19-15-20(33-18(3)31)11-13-27(19,4)23(21)12-14-28(22,25)5/h7,17,20-23,25-26,32H,8-16H2,1-6H3/t20-,21?,22?,23?,25?,26+,27-,28-,29+/m0/s1
• InChIKey: LTQKKHOXGJGNJU-LGFIGBQASA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,15S)-14-[(1R)-1-hydroxy-1-[(5R)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (2R,5S,15S)-14-[(1R)-1-hydroxy-1-[(5R)-3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

登记号

• PubChem SID: 164248579
• PubChem CID: 16397891

理论计算性质

• Acid pKa: 13.713608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3024645
• LogD (pH = 7.4): 5.3025765
• Log P: 5.302578
• 摩尔折射率: 133.3676 cm^3
• 极化性: 53.05814 Å^3
• 极化表面积: 68.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds