(4bS,8aS,9S)-4,9-dihydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-3,4b,5,6,7,8,8a,9-octahydrophenanthren-3-one

• ChemBase编号: 129718
• 分子式: C20H28O3
• 平均质量: 316.43452
• 单一同位素质量: 316.20384476
• SMILES: O=C1C(=CC2=C[C@@H]([C@@H]3[C@](C2=C1O)(C)CCCC3(C)C)O)C(C)C
• Canonical SMILES: O[C@H]1C=C2C=C(C(C)C)C(=O)C(=C2[C@@]2([C@@H]1C(C)(C)CCC2)C)O
• InChI: InChI=1S/C20H28O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,14,18,21,23H,6-8H2,1-5H3/t14-,18-,20+/m0/s1
• InChIKey: QEAIMIKGLGBTSA-ADLFWFRXSA-N

名称和登记号

名称

• IUPAC标准名: (4bS,8aS,9S)-4,9-dihydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-3,4b,5,6,7,8,8a,9-octahydrophenanthren-3-one
• IUPAC传统名: taxodone
• 别名: Taxodone; 6,11-Dihydroxyabieta-7,9(11),13-trien-12-one; NSC122420, AC1L9XIe; CID457961

登记号

• CAS号: 19039-02-2
• PubChem SID: 162224007
• PubChem CID: 275528
• Chemspider ID: 242416
• 维基百科标题: Taxodone

理论计算性质

• Acid pKa: 9.749223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.376215
• LogD (pH = 7.4): 3.3743012
• Log P: 3.3762398
• 摩尔折射率: 94.4228 cm^3
• 极化性: 35.96591 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

• 溶解度: Insoluble in water; Soluble in chloroform, alcohol, hexane, ether
• 外观: Golden crystalline solid
• 熔点: 176 - 177°C