(2S)-2-[(1E,3R,4R,8S,9S,10R,11R,14R)-8-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate

• ChemBase编号: 1553
• 分子式: C36H56O12
• 平均质量: 680.82264
• 单一同位素质量: 680.37717723
• SMILES: COC[C@@H]1CC[C@@H]2[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@@H](COC(C)(C)C=C)[C@H](O)[C@@H](OC(=O)C)[C@@H]3O)C3=C(C[C@@H](O)[C@]3(C)C=C12)[C@H](C)COC(=O)C
• Canonical SMILES: COC[C@@H]1CC[C@H]2C1=C[C@@]1(C)[C@H](O)CC(=C1[C@@H]([C@H]([C@@H]2C)O)O[C@H]1O[C@@H](COC(C=C)(C)C)[C@@H]([C@H]([C@@H]1O)OC(=O)C)O)[C@@H](COC(=O)C)C
• InChI: InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22+,23-,26+,27-,29+,30+,31+,32+,33-,34-,36+/m1/s1
• InChIKey: KXTYBXCEQOANSX-MQYZIMMHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1E,3R,4R,8S,9S,10R,11R,14R)-8-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate
• IUPAC传统名: @fusicoccin
• 别名: Fusicoccin

登记号

• CAS号: 20108-30-9
• PubChem SID: 160965010; 46508360
• PubChem CID: 46936214

理论计算性质

JChem

• Acid pKa: 12.244498
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 1.3542345
• LogD (pH = 7.4): 1.3542284
• Log P: 1.3542346
• 摩尔折射率: 175.7612 cm^3
• 极化性: 70.283585 Å^3
• 极化表面积: 170.44 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.42
• LOG S: -3.9
• 溶解度: 8.49e-02 g/l

详细说明

DrugBank - DB01780

• Drug Groups: experimental
• External Links: Wikipedia