(2S,4R,14S,15S)-14-hydroxy-2,4,15-trimethyl-14-propyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase编号: 183446
• 分子式: C23H38O2
• 平均质量: 346.54662
• 单一同位素质量: 346.28718046
• SMILES: [C@@]12(C3C(C4[C@@]([C@](CC4)(O)CCC)(CC3)C)CCC2CC(=O)[C@@H](C1)C)C
• Canonical SMILES: CCC[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)C[C@@H](C)C(=O)C2
• InChI: InChI=1S/C23H38O2/c1-5-10-23(25)12-9-19-17-7-6-16-13-20(24)15(2)14-21(16,3)18(17)8-11-22(19,23)4/h15-19,25H,5-14H2,1-4H3/t15-,16?,17?,18?,19?,21+,22+,23+/m1/s1
• InChIKey: QJNGVAWIYOINJU-IEPOAFDSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R,14S,15S)-14-hydroxy-2,4,15-trimethyl-14-propyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC传统名: (2S,4R,14S,15S)-14-hydroxy-2,4,15-trimethyl-14-propyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one

登记号

• PubChem SID: 164239356
• PubChem CID: 16395707

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.201911
• LogD (pH = 7.4): 5.2019114
• Log P: 5.2019114
• 摩尔折射率: 101.9408 cm^3
• 极化性: 40.874134 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 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