(1R,4aS,10aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one

• ChemBase编号: 305128
• 分子式: C19H26O3
• 平均质量: 302.40794
• 单一同位素质量: 302.18819469
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c(C(=O)C2)cc(cc1)C(C)(C)O)C)(C)O
• Canonical SMILES: O=C1C[C@H]2[C@](C)(O)CCC[C@@]2(c2c1cc(cc2)C(O)(C)C)C
• InChI: InChI=1S/C19H26O3/c1-17(2,21)12-6-7-14-13(10-12)15(20)11-16-18(14,3)8-5-9-19(16,4)22/h6-7,10,16,21-22H,5,8-9,11H2,1-4H3/t16-,18-,19-/m1/s1
• InChIKey: SGCHZBKQDFNHSL-BHIYHBOVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aS,10aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one
• IUPAC传统名: (1R,4aS,10aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
• 别名: 18-Nor-4,15-dihydroxyabieta-8,11,13-trien-7-one

登记号

• CAS号: 213329-46-5

理论计算性质

• Acid pKa: 14.181166
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4822352
• LogD (pH = 7.4): 2.4822352
• Log P: 2.4822352
• 摩尔折射率: 87.4024 cm^3
• 极化性: 34.0896 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