(1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]ethane-1,2-diol

• ChemBase编号: 304435
• 分子式: C20H34O4
• 平均质量: 338.48156
• 单一同位素质量: 338.24570957
• SMILES: [C@H]1(C[C@]([C@@H]2[C@@](C1)([C@H]1C(=C[C@](CC1)([C@H](CO)O)C)CC2)C)(CO)C)O
• Canonical SMILES: OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)C[C@H](O)C[C@@]1(C)CO)O
• InChI: InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1
• InChIKey: NRYNTARIOIRWAB-JPDRSCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]ethane-1,2-diol
• IUPAC传统名: kirenol
• 别名: Kirenol

登记号

• CAS号: 52659-56-0

理论计算性质

• Acid pKa: 13.789102
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.1563156
• LogD (pH = 7.4): 1.1563153
• Log P: 1.1563156
• 摩尔折射率: 95.1539 cm^3
• 极化性: 37.618214 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder