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

• ChemBase编号: 304572
• 分子式: C22H34O7
• 平均质量: 410.50116
• 单一同位素质量: 410.23045343
• SMILES: C1CC([C@H]2[C@]([C@H]1O)([C@@]1([C@@]([C@H]([C@H]2OC(=O)C)O)(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](O)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)C)O
• InChI: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
• InChIKey: CLOQVZCSBYBUPB-KGGHGJDLSA-N

名称和登记号

名称

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

登记号

• CAS号: 64657-21-2

理论计算性质

• Acid pKa: 11.550784
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3561152
• LogD (pH = 7.4): 1.356085
• Log P: 1.3561156
• 摩尔折射率: 104.4681 cm^3
• 极化性: 42.281574 Å^3
• 极化表面积: 113.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder