1-[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-8,9,14-trihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethan-1-one

• ChemBase编号: 305515
• 分子式: C21H32O5
• 平均质量: 364.47578
• 单一同位素质量: 364.22497412
• SMILES: C1[C@@H](C[C@H]2[C@](C1)([C@@H]1[C@@]3(CC2)[C@@]2([C@]([C@@H]([C@H]1O)O)([C@@H](CC2)C(=O)C)C)O3)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@]13[C@@H]2[C@H](O)[C@@H](O)[C@]2([C@]3(O1)CC[C@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H32O5/c1-11(22)14-6-9-21-19(14,3)17(25)15(24)16-18(2)7-5-13(23)10-12(18)4-8-20(16,21)26-21/h12-17,23-25H,4-10H2,1-3H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21+/m0/s1
• InChIKey: FWXVLSDGEDMLQU-APDNMBNPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-8,9,14-trihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-6-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-8,9,14-trihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-6-yl]ethanone
• 别名: Tenacigenin B

登记号

• CAS号: 80508-42-5

理论计算性质

• Acid pKa: 13.423147
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.79974514
• LogD (pH = 7.4): 0.7997448
• Log P: 0.7997452
• 摩尔折射率: 95.0 cm^3
• 极化性: 38.424374 Å^3
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder