SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 14-Hydroxycodeine 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 14-Hydroxycodeine 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.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying 14-Hydroxycodeine Molecule
-
Chemical structure of 14-Hydroxycodeine
By visualizing the structure data file (SDF/MOL File) above, 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 and the chemical bonds that hold the atoms together.
-
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 masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of 14-Hydroxycodeine
The chemical formula of 14-Hydroxycodeine is given in chemical formula page of 14-Hydroxycodeine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of 14-Hydroxycodeine
An alternative way of expressing structural information in text format 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.
-
Other names (synonyms) or registry numbers of 14-Hydroxycodeine
The 14-Hydroxycodeine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 14-Hydroxycodeine including the registry numbers are listed 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 14-Hydroxycodeine formula? |
|---|
| C18H21NO4 |
| How many atoms and what elements are included in the 14-Hydroxycodeine molecule? |
| 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 kind of bonds are 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 14-Hydroxycodeine’s molar mass? |
| 315.36364 g/mol |
| What’s the SMILES structure of 14-Hydroxycodeine? |
| COc1ccc2CC4N(C)CCC35C(Oc1c23)C(O)C=CC45O |
| What’s the InChI code 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 format of 14-Hydroxycodeine? |
| YPZPXTZKBNWUTF-QMVVXIJUSA-N |
44
The contents of this page can freely be shared if cited as follows:
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).