Molecular Weight of Acetylaszonalenin (C25H25N3O3)
Identification of Acetylaszonalenin Chemical Compound
Chemical Formula | C25H25N3O3 |
---|---|
Molecular Weight | 415.4843 g/mol |
IUPAC Name | (2S,10S,12R)-3-acetyl-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-4,6,8,15,17,19-hexaene-13,21-dione |
SMILES String | CC(=O)N2C1N5C(CC1(c3ccccc23)C(C)(C)C=C)C(=O)Nc4ccccc4C5=O |
InChI | InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23-,25+/m1/s1 |
InChIKey | TXNJQKDZOVFCAQ-XRODADMRSA-N |
Molecular Weight Description
The acetylaszonalenin molecule consists of 25 Hydrogen atom(s), 25 Carbon atom(s), 3 Nitrogen atom(s), and 3 Oxygen atom(s) - a total of 56 atom(s). The molecular weight of acetylaszonalenin is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 415.4843 · \frac{g}{mol} $$
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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Acetylaszonalenin Molecule
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Structure Data File (SDF/MOL File) of acetylaszonalenin
The structure data file (SDF/MOL File) of acetylaszonalenin is available for download in the SDF page of acetylaszonalenin, which provides the information on atoms, bonds, connectivity and coordinates of acetylaszonalenin. The acetylaszonalenin 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 acetylaszonalenin
The molecular structure image of acetylaszonalenin is available in chemical structure page of acetylaszonalenin, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in acetylaszonalenin and the chemical bonds that hold the atoms together.
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Chemical formula of acetylaszonalenin
The molecular formula of acetylaszonalenin is given in chemical formula page of acetylaszonalenin, 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 acetylaszonalenin
In addition to the molecular weight information, the structural information of acetylaszonalenin in a textual expression is available via InChi. The full standard InChI of acetylaszonalenin is given below:
InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23-,25+/m1/s1
It can provide a way to encode the molecular information of acetylaszonalenin 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 acetylaszonalenin is:
InChIKey=TXNJQKDZOVFCAQ-XRODADMRSA-N
It may allow easier web searches for acetylaszonalenin. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the acetylaszonalenin as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of acetylaszonalenin
There may be different names of the acetylaszonalenin compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- Indolo(3',2':4,5)pyrrolo(2,1-C)(1,4)benzodiazepine-7,13(5H,12H)-dione, 5-acetyl-14a-(1,1-dimethyl-2-propen-1-yl)-5a,13a,14,14a-tetrahydro-, (5aS,13aR,14aS)-
- 42230-55-7
- (5aS,13aR,14aS)-5-Acetyl-14a-(1,1-dimethyl-2-propen-1-yl)-5a,13a,14,14a-tetrahydroindolo(3',2':4,5)pyrrolo(2,1-C)(1,4)benzodiazepine-7,13(5H,12H)-dione
- LL-S 490B
- Acetylaszonalenin, (+)-
- LL-S-490beta
- LL-S490beta
- 7R0Z5D1T6F
- acetylaszonalenin
Acetylaszonalenin Identification Summary Frequently Asked Questions (FAQs)
What’s the formula of acetylaszonalenin? |
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C25H25N3O3 |
How many atoms and what are the elements in the acetylaszonalenin molecule? |
56 atom(s) - 25 Hydrogen atom(s), 25 Carbon atom(s), 3 Nitrogen atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what types of bonds are in the acetylaszonalenin structure? |
60 bond(s) - 35 non-H bond(s), 16 multiple bond(s), 2 rotatable bond(s), 4 double bond(s), 12 aromatic bond(s), 2 five-membered ring(s), 2 six-membered ring(s), 1 seven-membered ring(s), 1 eight-membered ring(s), 1 nine-membered ring(s), 1 ten-membered ring(s), 1 eleven-membered ring(s), 1 twelve-membered ring(s), 1 secondary amide(s) (aliphatic), 1 tertiary amide(s) (aliphatic), 1 tertiary amide(s) (aromatic), and 1 Pyrrolidine(s) |
What’s the molar mass of acetylaszonalenin? |
415.4843 g/mol |
What’s the SMILES format of acetylaszonalenin? |
CC(=O)N2C1N5C(CC1(c3ccccc23)C(C)(C)C=C)C(=O)Nc4ccccc4C5=O |
What’s the InChI format of acetylaszonalenin? |
InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23-,25+/m1/s1 |
What’s the InChIKey string of acetylaszonalenin? |
TXNJQKDZOVFCAQ-XRODADMRSA-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).