Structure & Deep Data of LASIOCARPINE (C21H33NO7)
Identification of LASIOCARPINE Chemical Compound
Chemical Formula | C21H33NO7 |
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Molecular Weight | 411.48922 g/mol |
IUPAC Name | 7-({[2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate |
SMILES String | COC(C)C(O)(C(=O)OCC1=CCN2CCC(OC(=O)C(C)=CC)C12)C(C)(C)O |
InChI | InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7- |
InChIKey | QHOZSLCIKHUPSU-QPEQYQDCSA-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 LASIOCARPINE molecule contains a total of 63 bond(s). There are 30 non-H bond(s), 4 multiple bond(s), 10 rotatable bond(s), 4 double bond(s), 2 five-membered ring(s), 1 eight-membered ring(s), 2 ester(s) (aliphatic), 1 tertiary amine(s) (aliphatic), 2 hydroxyl group(s), 2 tertiary alcohol(s), 1 ether(s) (aliphatic), and 1 Pyrrolidine(s). Images of the chemical structure of LASIOCARPINE are given below:
The 2D chemical structure image of LASIOCARPINE is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of LASIOCARPINE 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 LASIOCARPINE 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 LASIOCARPINE. 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 LASIOCARPINE is provided here.
The LASIOCARPINE 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 LASIOCARPINE 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 LASIOCARPINE 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 LASIOCARPINE Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of LASIOCARPINE
The SMILES string of LASIOCARPINE is COC(C)C(O)(C(=O)OCC1=CCN2CCC(OC(=O)C(C)=CC)C12)C(C)(C)O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the LASIOCARPINE.
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Structure Data File (SDF/MOL File) of LASIOCARPINE
The structure data file (SDF/MOL File) of LASIOCARPINE is available for download in the SDF page of LASIOCARPINE, which provides the information about the atoms, bonds, connectivity and coordinates of LASIOCARPINE. The LASIOCARPINE structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of LASIOCARPINE
The molecular formula of LASIOCARPINE is available in chemical formula page of LASIOCARPINE, 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 LASIOCARPINE
The molecular weight of LASIOCARPINE is available in molecular weight page of LASIOCARPINE, 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 LASIOCARPINE
The LASIOCARPINE compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of LASIOCARPINE including the various registry numbers, if available:
- 2-Butenoic acid, 2-methyl-, 7-[[2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-1-oxobutoxy]methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, [1S-[1.alpha.(Z),7(2S*,3R*),7a.alpha.]]-
- Heliotridine ester with lasiocarpum and angelic acid
- Heliotridine ester with lasiocarpum & angelic acid
- RCRA waste number U143
- LASIOCARPINE
LASIOCARPINE Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of LASIOCARPINE? |
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C21H33NO7 |
How many atoms and what are the elements included the LASIOCARPINE molecule? |
62 atom(s) - 33 Hydrogen atom(s), 21 Carbon atom(s), 1 Nitrogen atom(s), and 7 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the LASIOCARPINE structure? |
63 bond(s) - 30 non-H bond(s), 4 multiple bond(s), 10 rotatable bond(s), 4 double bond(s), 2 five-membered ring(s), 1 eight-membered ring(s), 2 ester(s) (aliphatic), 1 tertiary amine(s) (aliphatic), 2 hydroxyl group(s), 2 tertiary alcohol(s), 1 ether(s) (aliphatic), and 1 Pyrrolidine(s) |
What’s the LASIOCARPINE’s molecular weight? |
411.48922 g/mol |
What’s the SMILES code of LASIOCARPINE? |
COC(C)C(O)(C(=O)OCC1=CCN2CCC(OC(=O)C(C)=CC)C12)C(C)(C)O |
What’s the InChI string of LASIOCARPINE? |
InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7- |
What’s the InChIKey code of LASIOCARPINE? |
QHOZSLCIKHUPSU-QPEQYQDCSA-N |
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The contents of this page can freely be shared if cited as follows:
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).