(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

• ChemBase编号: 304574
• 分子式: C24H36O8
• 平均质量: 452.53784
• 单一同位素质量: 452.24101811
• SMILES: C1CC([C@H]2[C@]([C@H]1O)([C@@]1([C@@]([C@H]([C@H]2OC(=O)C)OC(=O)C)(O[C@](CC1=O)(C=C)C)C)O)C)(C)C
• Canonical SMILES: C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)C)O
• InChI: InChI=1S/C24H36O8/c1-9-21(6)12-16(28)24(29)22(7)15(27)10-11-20(4,5)18(22)17(30-13(2)25)19(31-14(3)26)23(24,8)32-21/h9,15,17-19,27,29H,1,10-12H2,2-8H3/t15-,17-,18-,19-,21-,22-,23+,24-/m0/s1
• InChIKey: ZSBZMJGJWOYRBW-JZLRHMRTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate
• IUPAC传统名: (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-hexahydro-2H-naphtho[2,1-b]pyran-5-yl acetate
• 别名: Forskolin J

登记号

• CAS号: 81873-08-7

理论计算性质

• Acid pKa: 11.568061
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7972406
• LogD (pH = 7.4): 1.7972115
• Log P: 1.797241
• 摩尔折射率: 113.6196 cm^3
• 极化性: 46.13263 Å^3
• 极化表面积: 119.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder