SDF/Mol File of Acetylaszonalenin (C25H25N3O3)
Identification of Acetylaszonalenin Chemical Compound
Chemical Formula | C25H25N3O3 |
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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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of acetylaszonalenin is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of acetylaszonalenin molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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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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Chemical structure of acetylaszonalenin
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of acetylaszonalenin is available in chemical structure page of acetylaszonalenin, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of acetylaszonalenin
The molecular weight of acetylaszonalenin is available in molecular weight page of acetylaszonalenin, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of acetylaszonalenin
The chemical 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
An alternative way of expressing structural information in text format is InChI. The full standard InChI of acetylaszonalenin is:
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 standard 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
The InChIKey may allow easier web searches for acetylaszonalenin, but it needs to be linked to the full InChI to get back to the original structure of the acetylaszonalenin since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of acetylaszonalenin
The acetylaszonalenin compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of acetylaszonalenin including the registry numbers are listed below, 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 acetylaszonalenin formula? |
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C25H25N3O3 |
How many atoms and what elements are included 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 kind 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 acetylaszonalenin’s molar mass? |
415.4843 g/mol |
What’s the SMILES structure of acetylaszonalenin? |
CC(=O)N2C1N5C(CC1(c3ccccc23)C(C)(C)C=C)C(=O)Nc4ccccc4C5=O |
What’s the InChI code 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 format 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).