Structure & Deep Data of Spherobioside (C27H30O14)
Identification of Spherobioside Chemical Compound
| Chemical Formula | C27H30O14 |
|---|---|
| Molecular Weight | 578.5187 g/mol |
| IUPAC Name | 5-hydroxy-3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one |
| SMILES String | CC5OC(OCC4OC(Oc2cc(O)c1c(=O)c(coc1c2)c3ccc(O)cc3)C(O)C(O)C4O)C(O)C(O)C5O |
| InChI | InChI=1S/C27H30O14/c1-10-19(30)22(33)24(35)26(39-10)38-9-17-21(32)23(34)25(36)27(41-17)40-13-6-15(29)18-16(7-13)37-8-14(20(18)31)11-2-4-12(28)5-3-11/h2-8,10,17,19,21-30,32-36H,9H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26+,27+/m0/s1 |
| InChIKey | XIQCIPHUIZGDLB-SEPMLUPWSA-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 Spherobioside molecule contains a total of 75 bond(s). There are 45 non-H bond(s), 14 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 5 six-membered ring(s), 1 ten-membered ring(s), 1 ketone(s) (aromatic), 6 hydroxyl group(s), 2 aromatic hydroxyl(s), 6 secondary alcohol(s), 3 ether(s) (aliphatic), and 2 ether(s) (aromatic). Images of the chemical structure of Spherobioside are given below:
The 2D chemical structure image of Spherobioside is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Spherobioside 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 Spherobioside 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 Spherobioside. 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 Spherobioside is provided here.
The Spherobioside 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 Spherobioside 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 Spherobioside 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 Spherobioside Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Spherobioside
The SMILES string of Spherobioside is CC5OC(OCC4OC(Oc2cc(O)c1c(=O)c(coc1c2)c3ccc(O)cc3)C(O)C(O)C4O)C(O)C(O)C5O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Spherobioside.
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Structure Data File (SDF/MOL File) of Spherobioside
The structure data file (SDF/MOL File) of Spherobioside is available for download in the SDF page of Spherobioside, which provides the information about the atoms, bonds, connectivity and coordinates of Spherobioside. The Spherobioside structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Spherobioside
The molecular formula of Spherobioside is available in chemical formula page of Spherobioside, 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 Spherobioside
The molecular weight of Spherobioside is available in molecular weight page of Spherobioside, 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 Spherobioside
The Spherobioside compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Spherobioside including the various registry numbers, if available:
- 14988-20-6
- Spherobioside
Spherobioside Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Spherobioside? |
|---|
| C27H30O14 |
| How many atoms and what are the elements included the Spherobioside molecule? |
| 71 atom(s) - 30 Hydrogen atom(s), 27 Carbon atom(s), and 14 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the Spherobioside structure? |
| 75 bond(s) - 45 non-H bond(s), 14 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 5 six-membered ring(s), 1 ten-membered ring(s), 1 ketone(s) (aromatic), 6 hydroxyl group(s), 2 aromatic hydroxyl(s), 6 secondary alcohol(s), 3 ether(s) (aliphatic), and 2 ether(s) (aromatic) |
| What’s the Spherobioside’s molecular weight? |
| 578.5187 g/mol |
| What’s the SMILES code of Spherobioside? |
| CC5OC(OCC4OC(Oc2cc(O)c1c(=O)c(coc1c2)c3ccc(O)cc3)C(O)C(O)C4O)C(O)C(O)C5O |
| What’s the InChI string of Spherobioside? |
| InChI=1S/C27H30O14/c1-10-19(30)22(33)24(35)26(39-10)38-9-17-21(32)23(34)25(36)27(41-17)40-13-6-15(29)18-16(7-13)37-8-14(20(18)31)11-2-4-12(28)5-3-11/h2-8,10,17,19,21-30,32-36H,9H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26+,27+/m0/s1 |
| What’s the InChIKey code of Spherobioside? |
| XIQCIPHUIZGDLB-SEPMLUPWSA-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).