Structure & Deep Data of Doxibetasol (C22H29FO4)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Doxibetasol molecule contains a total of 59 bond(s). There are 30 non-H bond(s), 4 multiple bond(s), 1 rotatable bond(s), 4 double bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 2 ketone(s) (aliphatic), 2 hydroxyl group(s), 1 secondary alcohol(s), and 1 tertiary alcohol(s). Images of the chemical structure of Doxibetasol are given below:

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

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Additional Information for Identifying Doxibetasol Molecule

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

  The SMILES string of Doxibetasol is CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)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 Doxibetasol.

• Structure Data File (SDF/MOL File) of Doxibetasol

  The structure data file (SDF/MOL File) of Doxibetasol is available for download in the SDF page of Doxibetasol, which provides the information about the atoms, bonds, connectivity and coordinates of Doxibetasol. The Doxibetasol structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Doxibetasol

  The molecular formula of Doxibetasol is available in chemical formula page of Doxibetasol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Doxibetasol

  The molecular weight of Doxibetasol is available in molecular weight page of Doxibetasol, 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 Doxibetasol

  The Doxibetasol compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Doxibetasol including the various registry numbers, if available:

  • (8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
  • (1R,2S,10S,11S,13S,14R,15S,17S)-14-ACETYL-1-FLUORO-14,17-DIHYDROXY-2,13,15-TRIMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-3,6-DIEN-5-ONE
  • 9-Fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione
  • AR-1J1396
  • 0JS043FG0D
  • Doxibetasolum [INN-Latin]
  • GR 2/443 [as propionate]
  • Doxibetasol [INN:BAN]
  • 1879-77-2
  • Doxibetasolum

  • GR 2/443
  • Doxibetasol

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Doxibetasol Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Doxibetasol?
C22H29FO4
How many atoms and what are the elements included the Doxibetasol molecule?
56 atom(s) - 29 Hydrogen atom(s), 22 Carbon atom(s), 4 Oxygen atom(s), and 1 Fluorine atom(s)
How many chemical bonds and what kind of bonds are included the Doxibetasol structure?
59 bond(s) - 30 non-H bond(s), 4 multiple bond(s), 1 rotatable bond(s), 4 double bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 2 ketone(s) (aliphatic), 2 hydroxyl group(s), 1 secondary alcohol(s), and 1 tertiary alcohol(s)
What’s the Doxibetasol’s molecular weight?
376.46166 g/mol
What’s the SMILES code of Doxibetasol?
CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(C)=O
What’s the InChI string of Doxibetasol?
InChI=1S/C22H29FO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3/t12-,16-,17-,18-,19-,20-,21-,22-/m0/s1
What’s the InChIKey code of Doxibetasol?
IKGBPSZWCRRUQS-DTAAKRQUSA-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).