Structure & Deep Data of Barlerinoside from Barleria noctiflora L. f.leaves (C42H58O23)
Identification of Barlerinoside from Barleria noctiflora L. f.leaves Chemical Compound
| Chemical Formula | C42H58O23 |
|---|---|
| Molecular Weight | 930.336888 g/mol |
| IUPAC Name | [(3R,4R,6R)-2-[[(2R,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4-[(2S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES String | CC6OC(OC5C(O)C(C)OC(OC3C(O)C(OCCc1ccc(O)c(O)c1)OC(COC2OC(CO)C(O)C(C)C2O)C3OC(=O)C=Cc4ccc(O)c(O)c4)C5O)C(O)C(O)C6O |
| InChI | InChI=1S/C42H58O23/c1-16-28(49)25(14-43)61-39(29(16)50)58-15-26-36(63-27(48)9-6-19-4-7-21(44)23(46)12-19)38(35(56)40(62-26)57-11-10-20-5-8-22(45)24(47)13-20)65-42-34(55)37(31(52)18(3)60-42)64-41-33(54)32(53)30(51)17(2)59-41/h4-9,12-13,16-18,25-26,28-47,49-56H,10-11,14-15H2,1-3H3/b9-6+/t16-,17?,18?,25?,26?,28-,29?,30-,31-,32-,33?,34?,35?,36+,37-,38+,39+,40+,41-,42-/m0/s1 |
| InChIKey | OXYDHKJYDQADEE-HVMNRIQJSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Barlerinoside from Barleria noctiflora L. f.leaves molecule contains a total of 128 bond(s). There are 70 non-H bond(s), 14 multiple bond(s), 16 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 6 six-membered ring(s), 1 ester(s) (aliphatic), 9 hydroxyl group(s), 4 aromatic hydroxyl(s), 1 primary alcohol(s), 8 secondary alcohol(s), and 8 ether(s) (aliphatic). Images of the chemical structure of Barlerinoside from Barleria noctiflora L. f.leaves are given below:
The 2D chemical structure image of Barlerinoside from Barleria noctiflora L. f.leaves is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Barlerinoside from Barleria noctiflora L. f.leaves 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 Barlerinoside from Barleria noctiflora L. f.leaves 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 Barlerinoside from Barleria noctiflora L. f.leaves. 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 Barlerinoside from Barleria noctiflora L. f.leaves is provided here.
The Barlerinoside from Barleria noctiflora L. f.leaves 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 Barlerinoside from Barleria noctiflora L. f.leaves 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 Barlerinoside from Barleria noctiflora L. f.leaves 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.
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Additional Information for Identifying Barlerinoside from Barleria noctiflora L. f.leaves Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Barlerinoside from Barleria noctiflora L. f.leaves
The SMILES string of Barlerinoside from Barleria noctiflora L. f.leaves is CC6OC(OC5C(O)C(C)OC(OC3C(O)C(OCCc1ccc(O)c(O)c1)OC(COC2OC(CO)C(O)C(C)C2O)C3OC(=O)C=Cc4ccc(O)c(O)c4)C5O)C(O)C(O)C6O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Barlerinoside from Barleria noctiflora L. f.leaves.
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Structure Data File (SDF/MOL File) of Barlerinoside from Barleria noctiflora L. f.leaves
The structure data file (SDF/MOL File) of Barlerinoside from Barleria noctiflora L. f.leaves is available for download in the SDF page of Barlerinoside from Barleria noctiflora L. f.leaves, which provides the information about the atoms, bonds, connectivity and coordinates of Barlerinoside from Barleria noctiflora L. f.leaves. The Barlerinoside from Barleria noctiflora L. f.leaves structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Barlerinoside from Barleria noctiflora L. f.leaves
The molecular formula of Barlerinoside from Barleria noctiflora L. f.leaves is available in chemical formula page of Barlerinoside from Barleria noctiflora L. f.leaves, 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 Barlerinoside from Barleria noctiflora L. f.leaves
The molecular weight of Barlerinoside from Barleria noctiflora L. f.leaves is available in molecular weight page of Barlerinoside from Barleria noctiflora L. f.leaves, 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 Barlerinoside from Barleria noctiflora L. f.leaves
The Barlerinoside from Barleria noctiflora L. f.leaves compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Barlerinoside from Barleria noctiflora L. f.leaves including the various registry numbers, if available:
- Barlerinoside from Barleria noctiflora L. f.leaves
Barlerinoside from Barleria noctiflora L. f.leaves Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Barlerinoside from Barleria noctiflora L. f.leaves? |
|---|
| C42H58O23 |
| How many atoms and what are the elements included the Barlerinoside from Barleria noctiflora L. f.leaves molecule? |
| 123 atom(s) - 58 Hydrogen atom(s), 42 Carbon atom(s), and 23 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the Barlerinoside from Barleria noctiflora L. f.leaves structure? |
| 128 bond(s) - 70 non-H bond(s), 14 multiple bond(s), 16 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 6 six-membered ring(s), 1 ester(s) (aliphatic), 9 hydroxyl group(s), 4 aromatic hydroxyl(s), 1 primary alcohol(s), 8 secondary alcohol(s), and 8 ether(s) (aliphatic) |
| What’s the Barlerinoside from Barleria noctiflora L. f.leaves’s molecular weight? |
| 930.336888 g/mol |
| What’s the SMILES code of Barlerinoside from Barleria noctiflora L. f.leaves? |
| CC6OC(OC5C(O)C(C)OC(OC3C(O)C(OCCc1ccc(O)c(O)c1)OC(COC2OC(CO)C(O)C(C)C2O)C3OC(=O)C=Cc4ccc(O)c(O)c4)C5O)C(O)C(O)C6O |
| What’s the InChI string of Barlerinoside from Barleria noctiflora L. f.leaves? |
| InChI=1S/C42H58O23/c1-16-28(49)25(14-43)61-39(29(16)50)58-15-26-36(63-27(48)9-6-19-4-7-21(44)23(46)12-19)38(35(56)40(62-26)57-11-10-20-5-8-22(45)24(47)13-20)65-42-34(55)37(31(52)18(3)60-42)64-41-33(54)32(53)30(51)17(2)59-41/h4-9,12-13,16-18,25-26,28-47,49-56H,10-11,14-15H2,1-3H3/b9-6+/t16-,17?,18?,25?,26?,28-,29?,30-,31-,32-,33?,34?,35?,36+,37-,38+,39+,40+,41-,42-/m0/s1 |
| What’s the InChIKey code of Barlerinoside from Barleria noctiflora L. f.leaves? |
| OXYDHKJYDQADEE-HVMNRIQJSA-N |
382
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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).