Structure & Deep Data of 5beta-Cholestan-3-one (C27H46O)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 5beta-Cholestan-3-one molecule contains a total of 77 bond(s). There are 31 non-H bond(s), 1 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), and 1 ketone(s) (aliphatic). Images of the chemical structure of 5beta-Cholestan-3-one are given below:

The 2D chemical structure image of 5beta-Cholestan-3-one is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 5beta-Cholestan-3-one 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 5beta-Cholestan-3-one 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 5beta-Cholestan-3-one. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying 5beta-Cholestan-3-one Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of 5beta-Cholestan-3-one

  The SMILES string of 5beta-Cholestan-3-one is CC(C)CCCC(C)C3CCC4C2CCC1CC(=O)CCC1(C)C2CCC34C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 5beta-Cholestan-3-one.

• Structure Data File (SDF/MOL File) of 5beta-Cholestan-3-one

  The structure data file (SDF/MOL File) of 5beta-Cholestan-3-one is available for download in the SDF page of 5beta-Cholestan-3-one, which provides the information about the atoms, bonds, connectivity and coordinates of 5beta-Cholestan-3-one. The 5beta-Cholestan-3-one structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of 5beta-Cholestan-3-one

  The molecular formula of 5beta-Cholestan-3-one is available in chemical formula page of 5beta-Cholestan-3-one, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of 5beta-Cholestan-3-one

  The molecular weight of 5beta-Cholestan-3-one is available in molecular weight page of 5beta-Cholestan-3-one, 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 5beta-Cholestan-3-one

  The 5beta-Cholestan-3-one compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 5beta-Cholestan-3-one including the various registry numbers, if available:

  • Cholestan-3-one, (5beta)- (9CI)
  • 5-beta-Cholestan-3-one
  • 601-53-6
  • (5R,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
  • 5beta-Cholestan-3-one

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5beta-Cholestan-3-one Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 5beta-Cholestan-3-one?
C27H46O
How many atoms and what are the elements included the 5beta-Cholestan-3-one molecule?
74 atom(s) - 46 Hydrogen atom(s), 27 Carbon atom(s), and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the 5beta-Cholestan-3-one structure?
77 bond(s) - 31 non-H bond(s), 1 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), and 1 ketone(s) (aliphatic)
What’s the 5beta-Cholestan-3-one’s molecular weight?
386.65354 g/mol
What’s the SMILES code of 5beta-Cholestan-3-one?
CC(C)CCCC(C)C3CCC4C2CCC1CC(=O)CCC1(C)C2CCC34C
What’s the InChI string of 5beta-Cholestan-3-one?
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1
What’s the InChIKey code of 5beta-Cholestan-3-one?
PESKGJQREUXSRR-JDIFZLMISA-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).