1-[(1S,2S,5S,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-14-yl]ethan-1-one

• ChemBase编号: 118941
• 分子式: C21H32O2
• 平均质量: 316.47758
• 单一同位素质量: 316.24023026
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3([C@@H](CC1)C[C@H](CC3)O)C)CC2)C(=O)C)C
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=O)C)C)C
• InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3/t14-,15-,16-,18-,19-,20-,21+/m0/s1
• InChIKey: SFXPZLCQRZASKK-CKBUFISISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2S,5S,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-14-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,2S,5S,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-14-yl]ethanone
• 别名: 1-((3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

登记号

• PubChem SID: 162107362
• PubChem CID: 1775252

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8373256
• LogD (pH = 7.4): 3.8373256
• Log P: 3.8373256
• 摩尔折射率: 93.7826 cm^3
• 极化性: 36.94731 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true