(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-bromophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 181656
• 分子式: C46H59BrO6
• 平均质量: 787.86106
• 单一同位素质量: 786.34950161
• 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(Br)cc1
• Canonical SMILES: CC(CCCC(C1CCC2[C@](C1)(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)Br)C)C)C
• InChI: InChI=1S/C46H59BrO6/c1-28(2)8-7-9-29(3)31-10-19-39-37-17-11-32-24-36(20-23-46(32,6)40(37)21-22-45(39,5)26-31)52-42(48)27-50-35-16-18-38-41(25-35)51-30(4)44(43(38)49)53-34-14-12-33(47)13-15-34/h11-16,18,25,28-29,31,36-37,39-40H,7-10,17,19-24,26-27H2,1-6H3/t29?,31?,36?,37?,39?,40?,45-,46+/m1/s1
• InChIKey: BYEKJUATVGKCCZ-YLOKXRSBSA-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-bromophenoxy)-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-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164237566
• PubChem CID: 16395253

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 11.739575
• LogD (pH = 7.4): 11.739575
• Log P: 11.739575
• 摩尔折射率: 215.2304 cm^3
• 极化性: 83.911125 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