2-[(4bS,8aS,10R)-10-(acetyloxy)-3-hydroxy-4b,8,8-trimethyl-1,4-dioxo-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-yl]propyl acetate

• ChemBase编号: 304566
• 分子式: C24H32O7
• 平均质量: 432.50668
• 单一同位素质量: 432.21480336
• SMILES: C1CC([C@H]2[C@](C1)(C1=C([C@@H](C2)OC(=O)C)C(=O)C(=C(C1=O)O)C(COC(=O)C)C)C)(C)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(COC(=O)C)C)C
• InChI: InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(27)18-15(31-14(3)26)10-16-23(4,5)8-7-9-24(16,6)19(18)22(29)21(17)28/h12,15-16,28H,7-11H2,1-6H3/t12?,15-,16+,24+/m1/s1
• InChIKey: YWASIXNBVRBKEG-IASILQIZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4bS,8aS,10R)-10-(acetyloxy)-3-hydroxy-4b,8,8-trimethyl-1,4-dioxo-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-yl]propyl acetate
• IUPAC传统名: 2-[(4bS,8aS,10R)-10-(acetyloxy)-3-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
• 别名: 16-Acetoxy-7-O-acetylhorminone

登记号

• CAS号: 269742-39-4

理论计算性质

• Acid pKa: 5.8443794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8663259
• LogD (pH = 7.4): 1.4654343
• Log P: 3.0283847
• 摩尔折射率: 114.2829 cm^3
• 极化性: 44.616497 Å^3
• 极化表面积: 106.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder