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

• ChemBase编号: 119630
• 分子式: C23H36O2
• 平均质量: 344.53074
• 单一同位素质量: 344.27153039
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)C[C@H]([C@@]1(C(=O)C)C)C)C
• Canonical SMILES: OC1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3C[C@H]([C@]2(C)C(=O)C)C)C)C1)C
• InChI: InChI=1S/C23H36O2/c1-14-12-20-18-7-6-16-13-17(25)8-10-21(16,3)19(18)9-11-22(20,4)23(14,5)15(2)24/h6,14,17-20,25H,7-13H2,1-5H3/t14-,17?,18-,19?,20?,21+,22+,23-/m1/s1
• InChIKey: ZSLFGNQZRMYDJQ-YVMJRYLFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,10R,13R,14S,15S)-5-hydroxy-2,13,14,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethan-1-one
• IUPAC传统名: 1-[(2R,10R,13R,14S,15S)-5-hydroxy-2,13,14,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethanone
• 别名: 1-((8R,10R,13S,16R,17S)-3-hydroxy-10,13,16,17-tetramethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

登记号

• PubChem SID: 162108081
• PubChem CID: 16394612

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4243917
• LogD (pH = 7.4): 4.4243917
• Log P: 4.4243917
• 摩尔折射率: 102.8063 cm^3
• 极化性: 40.63571 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds