Trichilin A | 77182-69-5
Trichilin A
Trichilin A
77182-69-5
C35H46O13
674.73194
名称和标识符
InChIKey |
AYBKFVIPPCLFDH-UHFFFAOYSA-N |
Inchi |
InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)27(41)24(45-16(3)36)28(31)46-17(4)37)23(39)26(40)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3 |
SMILES |
CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)O)C)O)C |
别名信息
- 英文别名 -
- Trichilin A
- Trichilin B
- 24-Norchola-20,22-diene-4-carboxaldehyde, 2,3-bis(acetyloxy)-14,15:21,23-diepoxy-1,7,12,19-tetrahydroxy-4,8-dimethyl-11-oxo-, cyclic4,19-(2-methyl-1-oxobutyl acetal), (1alpha,2alpha,3alpha,4beta,5alpha,7alpha,12alpha,13alpha,14beta,15beta,17alpha)-
- 24-Norchola-20,22-diene-4-carboxaldehyde, 2,3-bis(acetyloxy)-14,15:21,23-diepoxy-1,7,12,19-tetrahydroxy-4,8-dimethyl-11-oxo-, cyclic4,19-(2-methyl-1-oxobutyl acetal), (1alpha,2alpha,3alpha,4beta,5alpha,7alpha,12beta,13alpha,14beta,15beta,17alpha)-
- 77210-33-4
- C08786
- 2,3-bis(acetyloxy)-9-(furan-3-yl)-1,6,10-trihydroxy-4,6a,9a-trimethyl-11-oxotetradecahydro-1H-4,11b-(methanooxymethano)naphtho[1',2':6,7]indeno[1,7a-b]oxiren-14-yl 2-methylbutanoate
- 77182-69-5
- DTXSID30998441
- [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
- CHEBI:9681
物化性质
计算特性
精确分子量 |
674.29384152g/mol |
氢键供体数量 |
3 |
氢键受体数量 |
13 |
可旋转化学键数量 |
9 |
同位素质量 |
674.29384152g/mol |
重原子数量 |
48 |
复杂度 |
1400 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
0 |
不确定原子立构中心数量 |
16 |
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) |
1.7 |
拓扑分子极性表面积 |
192Ų |
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