Structure & Deep Data of Acetylaszonalenin (C25H25N3O3)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The acetylaszonalenin molecule contains a total of 60 bond(s). There are 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). Images of the chemical structure of acetylaszonalenin are given below:

The 2D chemical structure image of acetylaszonalenin is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of acetylaszonalenin 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 acetylaszonalenin 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 acetylaszonalenin. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Acetylaszonalenin Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of acetylaszonalenin

  The SMILES string of acetylaszonalenin is CC(=O)N2C1N5C(CC1(c3ccccc23)C(C)(C)C=C)C(=O)Nc4ccccc4C5=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the acetylaszonalenin.

• 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 about the atoms, bonds, connectivity and coordinates of acetylaszonalenin. The acetylaszonalenin structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of acetylaszonalenin

  The molecular formula of acetylaszonalenin is available 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.

• 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 weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of acetylaszonalenin

  The acetylaszonalenin compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of acetylaszonalenin including the various 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

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Acetylaszonalenin Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of acetylaszonalenin?
C25H25N3O3
How many atoms and what are the elements included 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 included 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 molecular weight?
415.4843 g/mol
What’s the SMILES code of acetylaszonalenin?
CC(=O)N2C1N5C(CC1(c3ccccc23)C(C)(C)C=C)C(=O)Nc4ccccc4C5=O
What’s the InChI string 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 code 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).