Structure of PH5 (C19H27NO9)
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| Chemical Formula | C19H27NO9 |
|---|---|
| Molecular Weight | 413.41898 g/mol |
| IUPAC Name | (2R,4S,5R,6R)-2-(benzyloxy)-4-hydroxy-5-propanamido-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
| SMILES String | CCC(=O)NC2C(O)CC(OCc1ccccc1)(OC2C(O)C(O)CO)C(O)=O |
| InChI | InChI=1S/C19H27NO9/c1-2-14(24)20-15-12(22)8-19(18(26)27,28-10-11-6-4-3-5-7-11)29-17(15)16(25)13(23)9-21/h3-7,12-13,15-17,21-23,25H,2,8-10H2,1H3,(H,20,24)(H,26,27)/t12-,13+,15+,16+,17+,19+/m0/s1 |
| InChIKey | XDURJXFZCXMSHL-YZKZVDITSA-N |
| Citation | CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network. |
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Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The PH5 molecule contains a total of 57 bond(s). There are 30 non-H bond(s), 8 multiple bond(s), 9 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 secondary amide(s) (aliphatic), 5 hydroxyl group(s), 1 primary alcohol(s), 3 secondary alcohol(s), and 2 ether(s) (aliphatic). Images of the chemical structure of PH5 are given below:
The 2D chemical structure image of PH5 is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of PH5 are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of PH5 is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of PH5. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of PH5 is provided here.
The PH5 molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the PH5 molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of PH5 can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
Search Another Chemical Structure
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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
Additional Information for Identifying PH5 Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of PH5
The SMILES string of PH5 is CCC(=O)NC2C(O)CC(OCc1ccccc1)(OC2C(O)C(O)CO)C(O)=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the PH5.
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Structure Data File (SDF/MOL File) of PH5
The structure data file (SDF/MOL File) of PH5 is available for download in the SDF page of PH5, which provides the information about the atoms, bonds, connectivity and coordinates of PH5. The PH5 structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of PH5
The molecular formula of PH5 is available in chemical formula page of PH5, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of PH5
The molecular weight of PH5 is available in molecular weight page of PH5, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of PH5
The PH5 compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of PH5 including the various registry numbers, if available:
- 2-PHENYL-PROP5AC
- PH5
PH5 Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of PH5? |
|---|
| C19H27NO9 |
| How many atoms and what are the elements included the PH5 molecule? |
| 56 atom(s) - 27 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), and 9 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the PH5 structure? |
| 57 bond(s) - 30 non-H bond(s), 8 multiple bond(s), 9 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 secondary amide(s) (aliphatic), 5 hydroxyl group(s), 1 primary alcohol(s), 3 secondary alcohol(s), and 2 ether(s) (aliphatic) |
| What’s the PH5’s molecular weight? |
| 413.41898 g/mol |
| What’s the SMILES code of PH5? |
| CCC(=O)NC2C(O)CC(OCc1ccccc1)(OC2C(O)C(O)CO)C(O)=O |
| What’s the InChI string of PH5? |
| InChI=1S/C19H27NO9/c1-2-14(24)20-15-12(22)8-19(18(26)27,28-10-11-6-4-3-5-7-11)29-17(15)16(25)13(23)9-21/h3-7,12-13,15-17,21-23,25H,2,8-10H2,1H3,(H,20,24)(H,26,27)/t12-,13+,15+,16+,17+,19+/m0/s1 |
| What’s the InChIKey code of PH5? |
| XDURJXFZCXMSHL-YZKZVDITSA-N |