Formula of IVERMECTIN (C48H74O14)
Identification of IVERMECTIN Chemical Compound
| Chemical Formula | C48H74O14 |
|---|---|
| Molecular Weight | 875.09276 g/mol |
| IUPAC Name | 6-(butan-2-yl)-21',24'-dihydroxy-12'-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one |
| SMILES String | CCC(C)C1OC7(CCC1C)CC4CC(CC=C(C)C(OC3CC(OC)C(OC2CC(OC)C(O)C(C)O2)C(C)O3)C(C)C=CC=C5COC6C(O)C(=CC(C(=O)O4)C56O)C)O7 |
| InChI | InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3 |
| InChIKey | AZSNMRSAGSSBNP-UHFFFAOYSA-N |
Chemical Formula Description
The IVERMECTIN molecule contains a total of 136 atom(s). There are 74 Hydrogen atom(s), 48 Carbon atom(s), and 14 Oxygen atom(s). A chemical formula of IVERMECTIN can therefore be written as:
C48H74O14
The chemical formula of IVERMECTIN 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
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying IVERMECTIN Molecule
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Structure Data File (SDF/MOL File) of IVERMECTIN
The structure data file (SDF/MOL File) of IVERMECTIN is available for download in the SDF page of IVERMECTIN providing the information about the atoms, bonds, connectivity and coordinates of IVERMECTIN, which is not completely available in the chemical formula representation. The IVERMECTIN structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of IVERMECTIN
The chemical structure image of IVERMECTIN is available in chemical structure page of IVERMECTIN, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of IVERMECTIN and the chemical bonds that hold the atoms together.
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Molecular weight of IVERMECTIN
The molecular weight of IVERMECTIN is available in molecular weight page of IVERMECTIN, 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 IVERMECTIN.
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InChI (IUPAC International Chemical Identifier) information of IVERMECTIN
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of IVERMECTIN is:
InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3
It can provide a standard way to encode the molecular information of IVERMECTIN 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 IVERMECTIN is:
InChIKey=AZSNMRSAGSSBNP-UHFFFAOYSA-N
The InChIKey may allow easier web searches for IVERMECTIN, but it needs to be linked to the full InChI to get back to the original structure of the IVERMECTIN since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of IVERMECTIN
The IVERMECTIN compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of IVERMECTIN including the registry numbers is given below, if available:
- Dihydroavermectin B1a
- IVERMECTIN
- 70288-86-7
- 22,23-Dihydroavermectin B1
IVERMECTIN Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of IVERMECTIN? |
|---|
| C48H74O14 |
| How many atoms and what are they in the IVERMECTIN structure? |
| 136 atom(s) - 74 Hydrogen atom(s), 48 Carbon atom(s), and 14 Oxygen atom(s) |
| How many chemical bonds and what are they in the IVERMECTIN structure? |
| 142 bond(s) - 68 non-H bond(s), 5 multiple bond(s), 8 rotatable bond(s), 5 double bond(s), 1 five-membered ring(s), 5 six-membered ring(s), 1 nine-membered ring(s), 1 ester(s) (aliphatic), 3 hydroxyl group(s), 2 secondary alcohol(s), 1 tertiary alcohol(s), and 9 ether(s) (aliphatic) |
| What’s the molecular weight of IVERMECTIN? |
| 875.09276 g/mol |
| What’s the SMILES string of IVERMECTIN? |
| CCC(C)C1OC7(CCC1C)CC4CC(CC=C(C)C(OC3CC(OC)C(OC2CC(OC)C(O)C(C)O2)C(C)O3)C(C)C=CC=C5COC6C(O)C(=CC(C(=O)O4)C56O)C)O7 |
| What’s the InChI of IVERMECTIN? |
| InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3 |
| What’s the InChIKey of IVERMECTIN? |
| AZSNMRSAGSSBNP-UHFFFAOYSA-N |
935
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).