丙酸,2-甲基-,(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(乙酰氧基)甲基]-1,1a,1b,4,4a,5,7a,7b,8,9-十氢-4a,7b-二羟基-1,1,6,8-四甲基-5-氧代-9aH-环丙并[3,4]苯并[1,2-e]azulen-9a-酯 | 25090-71-5
丙酸,2-甲基-,(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(乙酰氧基)甲基]-1,1a,1b,4,4a,5,7a,7b,8,9-十氢-4a,7b-二羟基-1,1,6,8-四甲基-5-氧代-9aH-环丙并[3,4]苯并[1,2-e]azulen-9a-酯
Propanoic acid,2-methyl-,(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(acetyloxy)methyl]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-ylester
25090-71-5
C26H36O7
460.56000
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:丙酸,2-甲基-,(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(乙酰氧基)甲基]-1,1a,1b,4,4a,5,7a,7b,8,9-十氢-4a,7b-二羟基-1,1,6,8-四甲基-5-氧代-9aH-环丙并[3,4]苯并[1,2-e]azulen-9a-酯结构式
名称和标识符
InChIKey |
MTXOHECJOIIIJM-UHFFFAOYSA-N |
Inchi |
InChI=1S/C26H36O7/c1-13(2)22(29)33-25-10-15(4)26(31)18(20(25)23(25,6)7)9-17(12-32-16(5)27)11-24(30)19(26)8-14(3)21(24)28/h8-9,13,15,18-20,30-31H,10-12H2,1-7H3 |
SMILES |
CC(OCC1CC2(C(C(=CC2C2(O)C(C3C(C)(C)C3(OC(C(C)C)=O)CC2C)C=1)C)=O)O)=O |
别名信息
- 英文别名 -
- Propanoic acid,2-methyl-,(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(acetyloxy)methyl]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-ylester
- 12-DEOXYPHORBOL 13-ISOBUTYRATE 20-ACETATE
- Propanoic acid,2-methyl-,(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(acetyloxy)methyl]-1,1a,1b,4,4a,5,7a,...
- Propanoic acid,2-methyl-,(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(acetyloxy)methyl]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydrox
- 12-deoxyphorbol-13-(2-methylpropionate)
- 12-deoxyphorbol-13-isobutyrate
- 12-deoxyphorbol-13-isobutyrate-20-acetate
- 12-Desoxyphorbol 13-isobutyrate
- Propanoic acid,2-methyl-,(1ar,1bs,4ar,7as,7br,8R,9as)-1,1A,1B4,4A,5,7A,8,9-decahydro-4A,7B-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9ah-cyclopropa(3,4)benz(1,2-E)azulen-9A-yl ester
- 12-Deoxy-phorbol, 20-acetate-13-isobutyrate
- Propanoic acid, 2-methyl-, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9aalpha))-
- DTXSID10947952
- 12-Deoxyphorbol-13-(2-methylpropionate)-20-acetate
- 3-[(Acetyloxy)methyl]-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylpropanoate
- 12-Deoxyphorbol-13-isobutyrate-20-acetate
- [(1R, 2S, 6R, 10S, 11R, 13S, 15R)-8-(acetyloxymethyl)-1, 6-dihydroxy-4, 12, 12, 15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02, 6.011, 13]pentadeca-3, 8-dienyl] 2-methylpropanoate
- 12-Deoxy-phorbol-13-isobutyrate-20-acetate
- CHEMBL486418
- 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-3-(acetoxymethyl)-1,1,6,8-alpha-tetramethyl-4a-beta,7b-alpha,9a-alpha-trihydroxy-, 9a-isobutyrate
- [(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate
- 25090-71-5
物化性质
实验特性
LogP |
2.73700 |
PSA |
110.13000 |
折射率 |
1.5800 (estimate) |
沸点 |
485.38°C (rough estimate) |
密度 |
1.1234 (rough estimate) |
计算特性
精确分子量 |
460.24600 |
氢键供体数量 |
2 |
氢键受体数量 |
7 |
可旋转化学键数量 |
6 |
同位素质量 |
460.24610348g/mol |
重原子数量 |
33 |
复杂度 |
975 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
7 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
2.3 |
拓扑分子极性表面积 |
110Ų |
丙酸,2-甲基-,(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(乙酰氧基)甲基]-1,1a,1b,4,4a,5,7a,7b,8,9-十氢-4a,7b-二羟基-1,1,6,8-四甲基-5-氧代-9aH-环丙并[3,4]苯并[1,2-e]azulen-9a-酯推荐生产厂家