Formula of Deacetyleupaserrin (C20H26O6)
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| Chemical Formula | C20H26O6 |
|---|---|
| Molecular Weight | 362.41684 g/mol |
| IUPAC Name | (3aR,4R,8S,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-(hydroxymethyl)but-2-enoate |
| SMILES String | CC=C(CO)C(=O)OC1CC(=CC(O)CC(=CC2OC(=O)C(=C)C12)C)C |
| InChI | InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-17-9-12(3)7-15(22)6-11(2)8-16-18(17)13(4)19(23)25-16/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-8+,12-7+,14-5-/t15-,16+,17+,18-/m0/s1 |
| InChIKey | JZJVLLYTTWUPBF-CKHXMIEZSA-N |
| Citation | CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network. |
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Chemical Formula Description
The Deacetyleupaserrin molecule contains a total of 52 atom(s). There are 26 Hydrogen atom(s), 20 Carbon atom(s), and 6 Oxygen atom(s). A chemical formula of Deacetyleupaserrin can therefore be written as:
C20H26O6
The chemical formula of Deacetyleupaserrin shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying Deacetyleupaserrin Molecule
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Structure Data File (SDF/MOL File) of Deacetyleupaserrin
The structure data file (SDF/MOL File) of Deacetyleupaserrin is available for download in the SDF page of Deacetyleupaserrin providing the information about the atoms, bonds, connectivity and coordinates of Deacetyleupaserrin, which is not completely available in the chemical formula representation. The Deacetyleupaserrin structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Deacetyleupaserrin
The chemical structure image of Deacetyleupaserrin is available in chemical structure page of Deacetyleupaserrin, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Deacetyleupaserrin and the chemical bonds that hold the atoms together.
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Molecular weight of Deacetyleupaserrin
The molecular weight of Deacetyleupaserrin is available in molecular weight page of Deacetyleupaserrin, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Deacetyleupaserrin.
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InChI (IUPAC International Chemical Identifier) information of Deacetyleupaserrin
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Deacetyleupaserrin is:
InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-17-9-12(3)7-15(22)6-11(2)8-16-18(17)13(4)19(23)25-16/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-8+,12-7+,14-5-/t15-,16+,17+,18-/m0/s1
It can provide a standard way to encode the molecular information of Deacetyleupaserrin to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Deacetyleupaserrin is:
InChIKey=JZJVLLYTTWUPBF-CKHXMIEZSA-N
The InChIKey may allow easier web searches for Deacetyleupaserrin, but it needs to be linked to the full InChI to get back to the original structure of the Deacetyleupaserrin since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Deacetyleupaserrin
The Deacetyleupaserrin compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Deacetyleupaserrin including the registry numbers is given below, if available:
- 38456-39-2
- Deacetyleupaserrin
Deacetyleupaserrin Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Deacetyleupaserrin? |
|---|
| C20H26O6 |
| How many atoms and what are they in the Deacetyleupaserrin structure? |
| 52 atom(s) - 26 Hydrogen atom(s), 20 Carbon atom(s), and 6 Oxygen atom(s) |
| How many chemical bonds and what are they in the Deacetyleupaserrin structure? |
| 53 bond(s) - 27 non-H bond(s), 6 multiple bond(s), 4 rotatable bond(s), 6 double bond(s), 1 five-membered ring(s), 1 ten-membered ring(s), 2 ester(s) (aliphatic), 2 hydroxyl group(s), 1 primary alcohol(s), and 1 secondary alcohol(s) |
| What’s the molecular weight of Deacetyleupaserrin? |
| 362.41684 g/mol |
| What’s the SMILES string of Deacetyleupaserrin? |
| CC=C(CO)C(=O)OC1CC(=CC(O)CC(=CC2OC(=O)C(=C)C12)C)C |
| What’s the InChI of Deacetyleupaserrin? |
| InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-17-9-12(3)7-15(22)6-11(2)8-16-18(17)13(4)19(23)25-16/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-8+,12-7+,14-5-/t15-,16+,17+,18-/m0/s1 |
| What’s the InChIKey of Deacetyleupaserrin? |
| JZJVLLYTTWUPBF-CKHXMIEZSA-N |