(4aR,6aR)-4a,6a-dimethyl-8-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-yl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate

• ChemBase编号: 184579
• 分子式: C45H58O6
• 平均质量: 694.93842
• 单一同位素质量: 694.42333958
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)OC1CC2=CCC3C([C@]2(CC1)C)CC[C@]1(C3CCC(C1)C(CCCC(C)C)C)C)c1ccccc1
• Canonical SMILES: CC(CCCC(C1CCC2[C@](C1)(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C)C
• InChI: InChI=1S/C45H58O6/c1-28(2)10-9-11-29(3)31-14-17-36-35-16-15-32-22-33(18-21-45(32,5)37(35)19-20-44(36,4)26-31)50-42(48)27-49-34-23-38(46)43-39(47)25-40(51-41(43)24-34)30-12-7-6-8-13-30/h6-8,12-13,15,23-25,28-29,31,33,35-37,46H,9-11,14,16-22,26-27H2,1-5H3/t29?,31?,33?,35?,36?,37?,44-,45+/m1/s1
• InChIKey: TVGNSDOGCLLGGR-DRDKXIGQSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6aR)-4a,6a-dimethyl-8-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-yl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate
• IUPAC传统名: (4aR,6aR)-4a,6a-dimethyl-8-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164240489
• PubChem CID: 16396018

理论计算性质

• Acid pKa: 8.547223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 10.855675
• LogD (pH = 7.4): 10.82642
• Log P: 10.856061
• 摩尔折射率: 203.2252 cm^3
• 极化性: 79.41451 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds