Molecular Weight of Ligularine (C19H27NO7)
Identification of Ligularine Chemical Compound
| Chemical Formula | C19H27NO7 |
|---|---|
| Molecular Weight | 381.42018 g/mol |
| IUPAC Name | (1R,4Z,6R,7S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadec-11-en-14-ium-17-olate |
| SMILES String | CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C)CCC(OC1=O)C23[O-] |
| InChI | InChI=1S/C19H27NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24H,6-11H2,1-3H3/b13-4-/t12-,15-,18-,19?,20?/m1/s1 |
| InChIKey | SORBEBSFUNUXGW-XDIYXNJNSA-N |
Molecular Weight Description
The Ligularine molecule consists of 27 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), and 7 Oxygen atom(s) - a total of 54 atom(s). The molecular weight of Ligularine is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 381.42018 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
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- CAS #: 64-17-5
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Additional Information for Identifying Ligularine Molecule
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Structure Data File (SDF/MOL File) of Ligularine
The structure data file (SDF/MOL File) of Ligularine is available for download in the SDF page of Ligularine, which provides the information on atoms, bonds, connectivity and coordinates of Ligularine. The Ligularine structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of Ligularine
The molecular structure image of Ligularine is available in chemical structure page of Ligularine, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in Ligularine and the chemical bonds that hold the atoms together.
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Chemical formula of Ligularine
The molecular formula of Ligularine is given in chemical formula page of Ligularine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of Ligularine
In addition to the molecular weight information, the structural information of Ligularine in a textual expression is available via InChi. The full standard InChI of Ligularine is given below:
InChI=1S/C19H27NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24H,6-11H2,1-3H3/b13-4-/t12-,15-,18-,19?,20?/m1/s1
It can provide a way to encode the molecular information of Ligularine to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Ligularine is:
InChIKey=SORBEBSFUNUXGW-XDIYXNJNSA-N
It may allow easier web searches for Ligularine. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the Ligularine as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Ligularine
There may be different names of the Ligularine compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- Ligularine
Ligularine Identification Summary Frequently Asked Questions (FAQs)
| What’s the formula of Ligularine? |
|---|
| C19H27NO7 |
| How many atoms and what are the elements in the Ligularine molecule? |
| 54 atom(s) - 27 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), and 7 Oxygen atom(s) |
| How many chemical bonds and what types of bonds are in the Ligularine structure? |
| 56 bond(s) - 29 non-H bond(s), 4 multiple bond(s), 1 rotatable bond(s), 4 double bond(s), 2 five-membered ring(s), 1 eight-membered ring(s), 1 twelve-membered ring(s), 2 ester(s) (aliphatic), 1 positively charged N, 1 quaternary N, 2 hydroxyl group(s), 1 primary alcohol(s), 1 tertiary alcohol(s), and 1 Pyrrolidine(s) |
| What’s the molar mass of Ligularine? |
| 381.42018 g/mol |
| What’s the SMILES format of Ligularine? |
| CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C)CCC(OC1=O)C23[O-] |
| What’s the InChI format of Ligularine? |
| InChI=1S/C19H27NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24H,6-11H2,1-3H3/b13-4-/t12-,15-,18-,19?,20?/m1/s1 |
| What’s the InChIKey string of Ligularine? |
| SORBEBSFUNUXGW-XDIYXNJNSA-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).