(4aR,4bS,8R,8aR,10R)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-one

• ChemBase编号: 305054
• 分子式: C17H26O3
• 平均质量: 278.38654
• 单一同位素质量: 278.18819469
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@@H]1C(=CC(=O)CC1)[C@@H](C2)O)C)(C)CO
• Canonical SMILES: OC[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)C1=CC(=O)CC[C@H]21)C
• InChI: InChI=1S/C17H26O3/c1-16(10-18)6-3-7-17(2)13-5-4-11(19)8-12(13)14(20)9-15(16)17/h8,13-15,18,20H,3-7,9-10H2,1-2H3/t13-,14+,15-,16-,17+/m0/s1
• InChIKey: ZAYXCFZRTAJXMC-BQJWPVKWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,4bS,8R,8aR,10R)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-one
• IUPAC传统名: (4aR,4bS,8R,8aR,10R)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
• 别名: 13-Oxopodocarp-8(14)-ene-7α,18-diol

登记号

• CAS号: 262355-96-4

理论计算性质

• Acid pKa: 14.551754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8167902
• LogD (pH = 7.4): 1.8167902
• Log P: 1.8167902
• 摩尔折射率: 78.8571 cm^3
• 极化性: 30.924168 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder