(1S,2R,5S,10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-{[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 193800
• 分子式: C45H58O6
• 平均质量: 694.93842
• 单一同位素质量: 694.42333958
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)O[C@@H]1CC3=CC[C@H]4C5[C@@]([C@H](CC5)[C@@H](CCCC(C)C)C)(CC[C@@H]4[C@]3(CC1)C)C)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C45H58O6/c1-28(2)10-9-11-29(3)37-18-19-38-34-16-14-30-24-32(20-22-44(30,4)39(34)21-23-45(37,38)5)51-42(46)27-49-31-15-17-35-41(25-31)50-26-36(43(35)47)33-12-7-8-13-40(33)48-6/h7-8,12-15,17,25-26,28-29,32,34,37-39H,9-11,16,18-24,27H2,1-6H3/t29-,32+,34+,37-,38?,39+,44+,45-/m1/s1
• InChIKey: DGNGIKTWZPCLBK-YQDRLJERSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-{[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: (1S,2R,5S,10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-{[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164249710
• PubChem CID: 51052086

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 10.277569
• LogD (pH = 7.4): 10.277569
• Log P: 10.277569
• 摩尔折射率: 201.8755 cm^3
• 极化性: 79.4873 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 12
• 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