SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of IVERMECTIN is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of IVERMECTIN molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
Search Another SDF·MOL File
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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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Chemical structure of IVERMECTIN
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of IVERMECTIN
The chemical formula of IVERMECTIN is given in chemical formula page of IVERMECTIN, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of IVERMECTIN
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of IVERMECTIN including the registry numbers are listed below, if available:
- Dihydroavermectin B1a
- IVERMECTIN
- 70288-86-7
- 22,23-Dihydroavermectin B1
IVERMECTIN Identification Summary Frequently Asked Questions (FAQs)
| What’s the IVERMECTIN formula? |
|---|
| C48H74O14 |
| How many atoms and what elements are included in the IVERMECTIN molecule? |
| 136 atom(s) - 74 Hydrogen atom(s), 48 Carbon atom(s), and 14 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are 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 IVERMECTIN’s molar mass? |
| 875.09276 g/mol |
| What’s the SMILES structure 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 code 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 format of IVERMECTIN? |
| AZSNMRSAGSSBNP-UHFFFAOYSA-N |
948
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).