Structure & Deep Data of Yakkasterone (C27H46O3)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Yakkasterone molecule contains a total of 79 bond(s). There are 33 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), 1 ketone(s) (aliphatic), 2 hydroxyl group(s), 1 secondary alcohol(s), and 1 tertiary alcohol(s). Images of the chemical structure of Yakkasterone are given below:

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

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Additional Information for Identifying Yakkasterone Molecule

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

  The SMILES string of Yakkasterone is CC(C)CCCC(C)C3CCC4C2CC(=O)C1(O)CC(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 Yakkasterone.

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

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

• Chemical formula of Yakkasterone

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

• Molecular weight of Yakkasterone

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

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

  • YS 64
  • Cholestan-6-one, 3,5-dihydroxy-, (3beta,5alpha)-
  • 3beta,5alpha-Dihydroxycholestan-6-one
  • Yakkasterone
  • 13027-33-3
  • (3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

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Yakkasterone Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Yakkasterone?
C27H46O3
How many atoms and what are the elements included the Yakkasterone molecule?
76 atom(s) - 46 Hydrogen atom(s), 27 Carbon atom(s), and 3 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Yakkasterone structure?
79 bond(s) - 33 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), 1 ketone(s) (aliphatic), 2 hydroxyl group(s), 1 secondary alcohol(s), and 1 tertiary alcohol(s)
What’s the Yakkasterone’s molecular weight?
418.65234 g/mol
What’s the SMILES code of Yakkasterone?
CC(C)CCCC(C)C3CCC4C2CC(=O)C1(O)CC(O)CCC1(C)C2CCC34C
What’s the InChI string of Yakkasterone?
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-23,28,30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25-,26-,27+/m1/s1
What’s the InChIKey code of Yakkasterone?
SJZZRXMQSAXCFD-ZCBMJONGSA-N

69 The contents of this page can freely be shared if cited as follows:
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).