SDF/Mol File of Alfaprostol (C24H38O5)
Identification of Alfaprostol Chemical Compound
| Chemical Formula | C24H38O5 |
|---|---|
| Molecular Weight | 406.55552 g/mol |
| IUPAC Name | methyl (5Z)-7-[(1R,2S,3R,5S)-2-[(3S)-5-cyclohexyl-3-hydroxypent-1-yn-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoate |
| SMILES String | COC(=O)CCCC=CCC1C(O)CC(O)C1C#CC(O)CCC2CCCCC2 |
| InChI | InChI=1S/C24H38O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,7,18-23,25-27H,3-6,8-14,17H2,1H3/b7-2-/t19-,20+,21+,22-,23+/m0/s1 |
| InChIKey | OZDSQCVLNUIYLN-JNAAKWLTSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Alfaprostol 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 Alfaprostol 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
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
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Additional Information for Identifying Alfaprostol Molecule
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Chemical structure of Alfaprostol
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Alfaprostol is available in chemical structure page of Alfaprostol, 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 Alfaprostol
The molecular weight of Alfaprostol is available in molecular weight page of Alfaprostol, 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 Alfaprostol
The chemical formula of Alfaprostol is given in chemical formula page of Alfaprostol, 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 Alfaprostol
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Alfaprostol is:
InChI=1S/C24H38O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,7,18-23,25-27H,3-6,8-14,17H2,1H3/b7-2-/t19-,20+,21+,22-,23+/m0/s1
It can provide a standard way to encode the molecular information of Alfaprostol 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 Alfaprostol is:
InChIKey=OZDSQCVLNUIYLN-JNAAKWLTSA-N
The InChIKey may allow easier web searches for Alfaprostol, but it needs to be linked to the full InChI to get back to the original structure of the Alfaprostol since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Alfaprostol
The Alfaprostol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Alfaprostol including the registry numbers are listed below, if available:
- methyl (Z)-7-[(1R,2S,3R,5S)-2-[(3S)-5-cyclohexyl-3-hydroxypent-1-ynyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
- D02806
- 5-Heptenoic acid, 7-(2-(5-cyclohexyl-3-hydroxy-1-pentynyl)-3,5-dihydroxycyclopentyl)-, methyl ester, (1R-(1alpha(Z),2beta(S*),3alpha,5alpha))-
- Alfaprostol (USAN/INN)
- Methyl (Z)-7-((1R,2S,3R,5S)-2-((3S)-5-cyclohexyl-3-hydroxy-1-pentynyl)-3,5-dihydroxycyclopentyl)-5-heptenoate
- Gabbrostim (TN)
- Alfaprostol [USAN:INN:BAN]
- Alfavet
- K 11941
- 4XKL2JJ08I
- Ro 22-9000
- Alfaprostolum
- K-11941
- Alfaprostolum [INN-Latin]
- Ro-229000
- 74176-31-1
- Alfaprostol
Alfaprostol Identification Summary Frequently Asked Questions (FAQs)
| What’s the Alfaprostol formula? |
|---|
| C24H38O5 |
| How many atoms and what elements are included in the Alfaprostol molecule? |
| 67 atom(s) - 38 Hydrogen atom(s), 24 Carbon atom(s), and 5 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Alfaprostol structure? |
| 68 bond(s) - 30 non-H bond(s), 3 multiple bond(s), 10 rotatable bond(s), 2 double bond(s), 1 triple bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), 3 hydroxyl group(s), and 3 secondary alcohol(s) |
| What’s the Alfaprostol’s molar mass? |
| 406.55552 g/mol |
| What’s the SMILES structure of Alfaprostol? |
| COC(=O)CCCC=CCC1C(O)CC(O)C1C#CC(O)CCC2CCCCC2 |
| What’s the InChI code of Alfaprostol? |
| InChI=1S/C24H38O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,7,18-23,25-27H,3-6,8-14,17H2,1H3/b7-2-/t19-,20+,21+,22-,23+/m0/s1 |
| What’s the InChIKey format of Alfaprostol? |
| OZDSQCVLNUIYLN-JNAAKWLTSA-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).