(2R,5S,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,14-diol

• ChemBase编号: 118973
• 分子式: C20H32O2
• 平均质量: 304.46688
• 单一同位素质量: 304.24023026
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CC[C@@]1(O)C)C)C[C@H](CC2)O)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC[C@]2(C)O)C)C1)C
• InChI: InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15?,16?,17?,18-,19-,20-/m0/s1
• InChIKey: WRWBCPJQPDHXTJ-BHZMNEKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,14-diol
• IUPAC传统名: (2R,5S,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,14-diol
• 别名: (3S,10R,13S,17S)-10,13,17-trimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

登记号

• PubChem SID: 162107221
• PubChem CID: 9796494

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0787537
• LogD (pH = 7.4): 3.078754
• Log P: 3.078754
• 摩尔折射率: 90.1194 cm^3
• 极化性: 35.651917 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true