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

• ChemBase编号: 215086
• 分子式: C47H62O7
• 平均质量: 738.99098
• 单一同位素质量: 738.44955432
• 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)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)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/C47H62O7/c1-29(2)10-8-11-30(3)32-14-19-40-38-17-15-33-24-37(20-23-47(33,6)41(38)21-22-46(40,5)27-32)53-43(48)28-51-35-16-18-39-42(26-35)52-31(4)45(44(39)49)54-36-13-9-12-34(25-36)50-7/h9,12-13,15-16,18,25-26,29-30,32,37-38,40-41H,8,10-11,14,17,19-24,27-28H2,1-7H3/t30?,32?,37?,38?,40?,41?,46-,47+/m1/s1
• InChIKey: XUAMMKBDZNGKCV-FXYJVKNESA-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-(3-methoxyphenoxy)-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-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164270996
• PubChem CID: 16405729

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 10.813151
• LogD (pH = 7.4): 10.813151
• Log P: 10.813151
• 摩尔折射率: 214.0708 cm^3
• 极化性: 83.76924 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 13
• 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