(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-{[3-(4-ethoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 180905
• 分子式: C48H64O7
• 平均质量: 753.01756
• 单一同位素质量: 752.46520439
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OC1CC3=CCC4C([C@]3(CC1)C)CC[C@]1(C4CCC(C1)C(CCCC(C)C)C)C)cc2)Oc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC(C2)C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C48H64O7/c1-8-51-35-14-16-36(17-15-35)55-46-32(5)53-43-27-37(18-20-40(43)45(46)50)52-29-44(49)54-38-22-25-48(7)34(26-38)13-19-39-41-21-12-33(31(4)11-9-10-30(2)3)28-47(41,6)24-23-42(39)48/h13-18,20,27,30-31,33,38-39,41-42H,8-12,19,21-26,28-29H2,1-7H3/t31?,33?,38?,39?,41?,42?,47-,48+/m1/s1
• InChIKey: FOOAFMYCLHJANF-RBFDZQMSSA-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-{[3-(4-ethoxyphenoxy)-2-methyl-4-oxo-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-{[3-(4-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164236815
• PubChem CID: 16395079

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 11.169959
• LogD (pH = 7.4): 11.169959
• Log P: 11.169959
• 摩尔折射率: 218.8194 cm^3
• 极化性: 85.61113 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 14
• 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