(4bS,8aS,10R)-3,10-dihydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione

• ChemBase编号: 304440
• 分子式: C20H28O4
• 平均质量: 332.43392
• 单一同位素质量: 332.19875938
• SMILES: C1CC([C@H]2[C@](C1)(C1=C([C@@H](C2)O)C(=O)C(=C(C1=O)O)C(C)C)C)(C)C
• Canonical SMILES: O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C
• InChI: InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21,23H,6-9H2,1-5H3/t11-,12+,20+/m1/s1
• InChIKey: YVSUCPNWDPTGKM-JGRMJRGVSA-N

名称和登记号

名称

• IUPAC标准名: (4bS,8aS,10R)-3,10-dihydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione
• IUPAC传统名: (4bS,8aS,10R)-3,10-dihydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
• 别名: 7-Hydroxyroyleanone; Horminone

登记号

• CAS号: 21887-01-4

理论计算性质

• Acid pKa: 6.094117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4063811
• LogD (pH = 7.4): 2.1806042
• Log P: 3.5048587
• 摩尔折射率: 94.1282 cm^3
• 极化性: 36.284588 Å^3
• 极化表面积: 74.6 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: Yellow powder

产品相关信息

• 纯度: 90.0