5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-decahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

• ChemBase编号: 305299
• 分子式: C28H42O7
• 平均质量: 490.62888
• 单一同位素质量: 490.29305368
• SMILES: [C@H]1([C@H](c2c(c(c(c(c2O)C=O)O)C=O)O)CC(C)C)[C@]2([C@H]([C@@](CC1)(O)C)C[C@@H](CC2)C(C)(C)O)C
• Canonical SMILES: O=Cc1c(O)c([C@@H]([C@@H]2CC[C@@]([C@H]3[C@@]2(C)CC[C@H](C3)C(O)(C)C)(C)O)CC(C)C)c(c(c1O)C=O)O
• InChI: InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17-,20+,21-,27+,28-/m1/s1
• InChIKey: PXQFFMATXFLUPK-WFKARHRNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-decahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• IUPAC传统名: 5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• 别名: Macrocarpal I

登记号

• CAS号: 179388-54-6

理论计算性质

• Acid pKa: 6.688077
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 6.979845
• LogD (pH = 7.4): 6.1004314
• Log P: 7.0070424
• 摩尔折射率: 136.9206 cm^3
• 极化性: 52.49938 Å^3
• 极化表面积: 135.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder