Formula of 14-Hydroxycodeine (C18H21NO4)
Identification of 14-Hydroxycodeine Chemical Compound
| Chemical Formula | C18H21NO4 |
|---|---|
| Molecular Weight | 315.36364 g/mol |
| IUPAC Name | (1S,5R,13R,14S,17S)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-14,17-diol |
| SMILES String | COc1ccc2CC4N(C)CCC35C(Oc1c23)C(O)C=CC45O |
| InChI | InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,11,13,16,20-21H,7-9H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1 |
| InChIKey | YPZPXTZKBNWUTF-QMVVXIJUSA-N |
Chemical Formula Description
The 14-Hydroxycodeine molecule contains a total of 44 atom(s). There are 21 Hydrogen atom(s), 18 Carbon atom(s), 1 Nitrogen atom(s), and 4 Oxygen atom(s). A chemical formula of 14-Hydroxycodeine can therefore be written as:
C18H21NO4
The chemical formula of 14-Hydroxycodeine 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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Additional Information for Identifying 14-Hydroxycodeine Molecule
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Structure Data File (SDF/MOL File) of 14-Hydroxycodeine
The structure data file (SDF/MOL File) of 14-Hydroxycodeine is available for download in the SDF page of 14-Hydroxycodeine providing the information about the atoms, bonds, connectivity and coordinates of 14-Hydroxycodeine, which is not completely available in the chemical formula representation. The 14-Hydroxycodeine structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 14-Hydroxycodeine
The chemical structure image of 14-Hydroxycodeine is available in chemical structure page of 14-Hydroxycodeine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 14-Hydroxycodeine and the chemical bonds that hold the atoms together.
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Molecular weight of 14-Hydroxycodeine
The molecular weight of 14-Hydroxycodeine is available in molecular weight page of 14-Hydroxycodeine, 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 14-Hydroxycodeine.
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InChI (IUPAC International Chemical Identifier) information of 14-Hydroxycodeine
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 14-Hydroxycodeine is:
InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,11,13,16,20-21H,7-9H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1
It can provide a standard way to encode the molecular information of 14-Hydroxycodeine 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 14-Hydroxycodeine is:
InChIKey=YPZPXTZKBNWUTF-QMVVXIJUSA-N
The InChIKey may allow easier web searches for 14-Hydroxycodeine, but it needs to be linked to the full InChI to get back to the original structure of the 14-Hydroxycodeine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 14-Hydroxycodeine
The 14-Hydroxycodeine compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 14-Hydroxycodeine including the registry numbers is given below, if available:
- 7,8-Didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha,14-diol (14-Hydroxycodeine)
- (4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
- Morphinan-6,14-diol,7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5a,6a)-
- Morphinan-6,14-diol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5alpha,6alpha)-
- 7,8-Didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha,14-diol
- 3-Methoxy-14-hydroxy-17-methyl-4,5alpha-epoxymorphinan-7-ene-6alpha-ol
- 4829-46-3
- 14-Hydroxycodeine
14-Hydroxycodeine Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 14-Hydroxycodeine? |
|---|
| C18H21NO4 |
| How many atoms and what are they in the 14-Hydroxycodeine structure? |
| 44 atom(s) - 21 Hydrogen atom(s), 18 Carbon atom(s), 1 Nitrogen atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what are they in the 14-Hydroxycodeine structure? |
| 48 bond(s) - 27 non-H bond(s), 7 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 4 six-membered ring(s), 1 eight-membered ring(s), 3 nine-membered ring(s), 3 ten-membered ring(s), 3 eleven-membered ring(s), 1 twelve-membered ring(s), 1 tertiary amine(s) (aliphatic), 2 hydroxyl group(s), 1 secondary alcohol(s), 1 tertiary alcohol(s), and 2 ether(s) (aromatic) |
| What’s the molecular weight of 14-Hydroxycodeine? |
| 315.36364 g/mol |
| What’s the SMILES string of 14-Hydroxycodeine? |
| COc1ccc2CC4N(C)CCC35C(Oc1c23)C(O)C=CC45O |
| What’s the InChI of 14-Hydroxycodeine? |
| InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,11,13,16,20-21H,7-9H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1 |
| What’s the InChIKey of 14-Hydroxycodeine? |
| YPZPXTZKBNWUTF-QMVVXIJUSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).