SDF/Mol File of Cordyceamide A (C27H28N2O5)
Identification of Cordyceamide A Chemical Compound
| Chemical Formula | C27H28N2O5 |
|---|---|
| Molecular Weight | 460.52162 g/mol |
| IUPAC Name | (2S)-2-[(2S)-3-(4-hydroxyphenyl)-2-(phenylformamido)propanamido]-3-phenylpropyl acetate |
| SMILES String | CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc2ccc(O)cc2)NC(=O)c3ccccc3 |
| InChI | InChI=1S/C27H28N2O5/c1-19(30)34-18-23(16-20-8-4-2-5-9-20)28-27(33)25(17-21-12-14-24(31)15-13-21)29-26(32)22-10-6-3-7-11-22/h2-15,23,25,31H,16-18H2,1H3,(H,28,33)(H,29,32)/t23-,25-/m0/s1 |
| InChIKey | NEJWXPXNRWSCLT-ZCYQVOJMSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Cordyceamide A 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 Cordyceamide A 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.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Cordyceamide A Molecule
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Chemical structure of Cordyceamide A
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Cordyceamide A is available in chemical structure page of Cordyceamide A, 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 Cordyceamide A
The molecular weight of Cordyceamide A is available in molecular weight page of Cordyceamide A, 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 Cordyceamide A
The chemical formula of Cordyceamide A is given in chemical formula page of Cordyceamide A, 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 Cordyceamide A
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Cordyceamide A is:
InChI=1S/C27H28N2O5/c1-19(30)34-18-23(16-20-8-4-2-5-9-20)28-27(33)25(17-21-12-14-24(31)15-13-21)29-26(32)22-10-6-3-7-11-22/h2-15,23,25,31H,16-18H2,1H3,(H,28,33)(H,29,32)/t23-,25-/m0/s1
It can provide a standard way to encode the molecular information of Cordyceamide A 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 Cordyceamide A is:
InChIKey=NEJWXPXNRWSCLT-ZCYQVOJMSA-N
The InChIKey may allow easier web searches for Cordyceamide A, but it needs to be linked to the full InChI to get back to the original structure of the Cordyceamide A since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Cordyceamide A
The Cordyceamide A compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Cordyceamide A including the registry numbers are listed below, if available:
- Cordyceamide A
Cordyceamide A Identification Summary Frequently Asked Questions (FAQs)
| What’s the Cordyceamide A formula? |
|---|
| C27H28N2O5 |
| How many atoms and what elements are included in the Cordyceamide A molecule? |
| 62 atom(s) - 28 Hydrogen atom(s), 27 Carbon atom(s), 2 Nitrogen atom(s), and 5 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Cordyceamide A structure? |
| 64 bond(s) - 36 non-H bond(s), 21 multiple bond(s), 11 rotatable bond(s), 3 double bond(s), 18 aromatic bond(s), 3 six-membered ring(s), 1 ester(s) (aliphatic), 1 secondary amide(s) (aliphatic), 1 secondary amide(s) (aromatic), and 1 aromatic hydroxyl(s) |
| What’s the Cordyceamide A’s molar mass? |
| 460.52162 g/mol |
| What’s the SMILES structure of Cordyceamide A? |
| CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc2ccc(O)cc2)NC(=O)c3ccccc3 |
| What’s the InChI code of Cordyceamide A? |
| InChI=1S/C27H28N2O5/c1-19(30)34-18-23(16-20-8-4-2-5-9-20)28-27(33)25(17-21-12-14-24(31)15-13-21)29-26(32)22-10-6-3-7-11-22/h2-15,23,25,31H,16-18H2,1H3,(H,28,33)(H,29,32)/t23-,25-/m0/s1 |
| What’s the InChIKey format of Cordyceamide A? |
| NEJWXPXNRWSCLT-ZCYQVOJMSA-N |
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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).