1-[(1R,2S,4R,6S,7S,10S,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethan-1-one

• ChemBase编号: 118979
• 分子式: C21H32O3
• 平均质量: 332.47698
• 单一同位素质量: 332.23514488
• SMILES: [C@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@H](CC4)C[C@H](CC5)O)C)CC3)C[C@H]2O1)C)C(=O)C
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O1)C(=O)C)C)C
• InChI: InChI=1S/C21H32O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h13-18,23H,4-11H2,1-3H3/t13-,14-,15+,16-,17-,18+,19-,20-,21+/m0/s1
• InChIKey: MSGQPOBWYUXEOQ-AHALKSICSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,4R,6S,7S,10S,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadecan-6-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,2S,4R,6S,7S,10S,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadecan-6-yl]ethanone
• 别名: 1-((2aS,4S,6aS,6bS,8aS,8bS,9aR,10aS,10bR)-4-hydroxy-6a,8a-dimethylhexadecahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]oxiren-8b-yl)ethanone

登记号

• PubChem SID: 162107764
• PubChem CID: 11870468

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3263128
• LogD (pH = 7.4): 3.3263128
• Log P: 3.3263128
• 摩尔折射率: 92.1581 cm^3
• 极化性: 37.14718 Å^3
• 极化表面积: 49.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 17.609266