SDF/Mol File of Levallorphan (C19H25NO)
Identification of Levallorphan Chemical Compound
| Chemical Formula | C19H25NO |
|---|---|
| Molecular Weight | 283.4079 g/mol |
| IUPAC Name | (1R,9R,10R)-17-(prop-2-en-1-yl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol |
| SMILES String | Oc4ccc3CC2C1CCCCC1(CCN2CC=C)c3c4 |
| InChI | InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1 |
| InChIKey | OZYUPQUCAUTOBP-QXAKKESOSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of levallorphan 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 levallorphan 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Levallorphan Molecule
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Chemical structure of levallorphan
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of levallorphan is available in chemical structure page of levallorphan, 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 levallorphan
The molecular weight of levallorphan is available in molecular weight page of levallorphan, 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 levallorphan
The chemical formula of levallorphan is given in chemical formula page of levallorphan, 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 levallorphan
An alternative way of expressing structural information in text format is InChI. The full standard InChI of levallorphan is:
InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1
It can provide a standard way to encode the molecular information of levallorphan 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 levallorphan is:
InChIKey=OZYUPQUCAUTOBP-QXAKKESOSA-N
The InChIKey may allow easier web searches for levallorphan, but it needs to be linked to the full InChI to get back to the original structure of the levallorphan since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of levallorphan
The levallorphan compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of levallorphan including the registry numbers are listed below, if available:
- L-N-Allyl-3-hydroxymorphinan
- 17-Allylmorphinan-3-ol
- (-)-3-Hydroxy-N-allylmorphinan
- 17-prop-2-en-1-ylmorphinan-3-ol
- Naloxiphan
- Ro-1-7700
- Levallorphan
- N-Allyl-3-hydroxymorphinan
- Morphinan-3-ol, 17-allyl-, (-)-
- Morphinan-3-ol, 17-allyl-
- Morphinan, 17-allyl-3-hydroxy-
- Levo-3-hydroxy-N-allyl morphinan
- Levalorfano [INN-Spanish]
- Levallorphanum [INN-Latin]
- Levallorphane [INN-French]
- Levallofano [DCIT]
Levallorphan Identification Summary Frequently Asked Questions (FAQs)
| What’s the levallorphan formula? |
|---|
| C19H25NO |
| How many atoms and what elements are included in the levallorphan molecule? |
| 46 atom(s) - 25 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the levallorphan structure? |
| 49 bond(s) - 24 non-H bond(s), 7 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 4 six-membered ring(s), 1 eight-membered ring(s), 3 ten-membered ring(s), 1 twelve-membered ring(s), 1 tertiary amine(s) (aliphatic), and 1 aromatic hydroxyl(s) |
| What’s the levallorphan’s molar mass? |
| 283.4079 g/mol |
| What’s the SMILES structure of levallorphan? |
| Oc4ccc3CC2C1CCCCC1(CCN2CC=C)c3c4 |
| What’s the InChI code of levallorphan? |
| InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1 |
| What’s the InChIKey format of levallorphan? |
| OZYUPQUCAUTOBP-QXAKKESOSA-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).