Structure & Deep Data of Cycloart-22-ene-3,25-diol (C30H50O2)
Identification of Cycloart-22-ene-3,25-diol Chemical Compound
Chemical Formula | C30H50O2 |
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Molecular Weight | 442.7168 g/mol |
IUPAC Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,3E)-6-hydroxy-6-methylhept-3-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol |
SMILES String | CC(C=CCC(C)(C)O)C4CCC5(C)C2CCC1C(C)(C)C(O)CCC13CC23CCC45C |
InChI | InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8-9,20-24,31-32H,10-19H2,1-7H3/b9-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 |
InChIKey | MAAZYVBWMZJVAO-VUTQOURGSA-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 Cycloart-22-ene-3,25-diol molecule contains a total of 86 bond(s). There are 36 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 1 three-membered ring(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 seven-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 2 eleven-membered ring(s), 2 hydroxyl group(s), 1 secondary alcohol(s), and 1 tertiary alcohol(s). Images of the chemical structure of Cycloart-22-ene-3,25-diol are given below:
The 2D chemical structure image of Cycloart-22-ene-3,25-diol is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Cycloart-22-ene-3,25-diol 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 Cycloart-22-ene-3,25-diol 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 Cycloart-22-ene-3,25-diol. 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 Cycloart-22-ene-3,25-diol is provided here.
The Cycloart-22-ene-3,25-diol 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 Cycloart-22-ene-3,25-diol 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 Cycloart-22-ene-3,25-diol 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 Cycloart-22-ene-3,25-diol Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Cycloart-22-ene-3,25-diol
The SMILES string of Cycloart-22-ene-3,25-diol is CC(C=CCC(C)(C)O)C4CCC5(C)C2CCC1C(C)(C)C(O)CCC13CC23CCC45C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Cycloart-22-ene-3,25-diol.
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Structure Data File (SDF/MOL File) of Cycloart-22-ene-3,25-diol
The structure data file (SDF/MOL File) of Cycloart-22-ene-3,25-diol is available for download in the SDF page of Cycloart-22-ene-3,25-diol, which provides the information about the atoms, bonds, connectivity and coordinates of Cycloart-22-ene-3,25-diol. The Cycloart-22-ene-3,25-diol structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Cycloart-22-ene-3,25-diol
The molecular formula of Cycloart-22-ene-3,25-diol is available in chemical formula page of Cycloart-22-ene-3,25-diol, 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 Cycloart-22-ene-3,25-diol
The molecular weight of Cycloart-22-ene-3,25-diol is available in molecular weight page of Cycloart-22-ene-3,25-diol, 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 Cycloart-22-ene-3,25-diol
The Cycloart-22-ene-3,25-diol compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Cycloart-22-ene-3,25-diol including the various registry numbers, if available:
- 9beta,19-Cyclolanost-22-ene-3beta,25-diol
- W2434
- 97456-49-0
- Cycloart-22-ene-3,25-diol
Cycloart-22-ene-3,25-diol Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Cycloart-22-ene-3,25-diol? |
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C30H50O2 |
How many atoms and what are the elements included the Cycloart-22-ene-3,25-diol molecule? |
82 atom(s) - 50 Hydrogen atom(s), 30 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the Cycloart-22-ene-3,25-diol structure? |
86 bond(s) - 36 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 1 three-membered ring(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 seven-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 2 eleven-membered ring(s), 2 hydroxyl group(s), 1 secondary alcohol(s), and 1 tertiary alcohol(s) |
What’s the Cycloart-22-ene-3,25-diol’s molecular weight? |
442.7168 g/mol |
What’s the SMILES code of Cycloart-22-ene-3,25-diol? |
CC(C=CCC(C)(C)O)C4CCC5(C)C2CCC1C(C)(C)C(O)CCC13CC23CCC45C |
What’s the InChI string of Cycloart-22-ene-3,25-diol? |
InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8-9,20-24,31-32H,10-19H2,1-7H3/b9-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 |
What’s the InChIKey code of Cycloart-22-ene-3,25-diol? |
MAAZYVBWMZJVAO-VUTQOURGSA-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).