Structure & Deep Data of BRASSICASTEROL (C28H46O)
Identification of BRASSICASTEROL Chemical Compound
Chemical Formula | C28H46O |
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Molecular Weight | 398.66424 g/mol |
IUPAC Name | (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol |
SMILES String | CC(C)C(C)C=CC(C)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C |
InChI | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 |
InChIKey | OILXMJHPFNGGTO-ZAUYPBDWSA-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 BRASSICASTEROL molecule contains a total of 78 bond(s). There are 32 non-H bond(s), 2 multiple bond(s), 4 rotatable bond(s), 2 double bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 1 hydroxyl group(s), and 1 secondary alcohol(s). Images of the chemical structure of BRASSICASTEROL are given below:
The 2D chemical structure image of BRASSICASTEROL is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of BRASSICASTEROL 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 BRASSICASTEROL 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 BRASSICASTEROL. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of BRASSICASTEROL is provided here.
The BRASSICASTEROL 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 BRASSICASTEROL 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 BRASSICASTEROL 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 BRASSICASTEROL Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of BRASSICASTEROL
The SMILES string of BRASSICASTEROL is CC(C)C(C)C=CC(C)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the BRASSICASTEROL.
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Structure Data File (SDF/MOL File) of BRASSICASTEROL
The structure data file (SDF/MOL File) of BRASSICASTEROL is available for download in the SDF page of BRASSICASTEROL, which provides the information about the atoms, bonds, connectivity and coordinates of BRASSICASTEROL. The BRASSICASTEROL structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of BRASSICASTEROL
The molecular formula of BRASSICASTEROL is available in chemical formula page of BRASSICASTEROL, 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 BRASSICASTEROL
The molecular weight of BRASSICASTEROL is available in molecular weight page of BRASSICASTEROL, 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 BRASSICASTEROL
The BRASSICASTEROL compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of BRASSICASTEROL including the various registry numbers, if available:
- ergosta-5,22E-dien-3beta-ol
- LMST01030098
- Brassicasterol
- 474-67-9
- (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
BRASSICASTEROL Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of BRASSICASTEROL? |
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C28H46O |
How many atoms and what are the elements included the BRASSICASTEROL molecule? |
75 atom(s) - 46 Hydrogen atom(s), 28 Carbon atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the BRASSICASTEROL structure? |
78 bond(s) - 32 non-H bond(s), 2 multiple bond(s), 4 rotatable bond(s), 2 double bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 1 hydroxyl group(s), and 1 secondary alcohol(s) |
What’s the BRASSICASTEROL’s molecular weight? |
398.66424 g/mol |
What’s the SMILES code of BRASSICASTEROL? |
CC(C)C(C)C=CC(C)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C |
What’s the InChI string of BRASSICASTEROL? |
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 |
What’s the InChIKey code of BRASSICASTEROL? |
OILXMJHPFNGGTO-ZAUYPBDWSA-N |
86
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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).