Structure & Deep Data of Cholecalciferol (C27H44O)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The cholecalciferol molecule contains a total of 74 bond(s). There are 30 non-H bond(s), 3 multiple bond(s), 6 rotatable bond(s), 3 double bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 nine-membered ring(s), 1 hydroxyl group(s), and 1 secondary alcohol(s). Images of the chemical structure of cholecalciferol are given below:

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

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Additional Information for Identifying Cholecalciferol Molecule

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

  The SMILES string of cholecalciferol is CC(C)CCCC(C)C1CCC2C(CCCC12C)=CC=C3CC(O)CCC3=C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the cholecalciferol.

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

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

• Chemical formula of cholecalciferol

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

• Molecular weight of cholecalciferol

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

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

  • (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
  • Delta-D (TN)
  • Delta-D
  • D00188
  • Colecalciferol (INN)
  • Cholecalciferol (JP15/USP)
  • Vitamin D3
  • Cholecalciferol
  • LMST03020220
  • (5E,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol

  • (5E)-vitamin D_3 / (5E)-cholecalciferol / (5E)-calciol
  • 67-97-0
  • (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
  • (1S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
  • (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol
  • (1S)-3-[2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol
  • (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol
  • (1S)-3-[2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol
  • (1S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

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Cholecalciferol Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of cholecalciferol?
C27H44O
How many atoms and what are the elements included the cholecalciferol molecule?
72 atom(s) - 44 Hydrogen atom(s), 27 Carbon atom(s), and 1 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the cholecalciferol structure?
74 bond(s) - 30 non-H bond(s), 3 multiple bond(s), 6 rotatable bond(s), 3 double bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 nine-membered ring(s), 1 hydroxyl group(s), and 1 secondary alcohol(s)
What’s the cholecalciferol’s molecular weight?
384.63766 g/mol
What’s the SMILES code of cholecalciferol?
CC(C)CCCC(C)C1CCC2C(CCCC12C)=CC=C3CC(O)CCC3=C
What’s the InChI string of cholecalciferol?
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21-,24+,25-,26+,27-/m1/s1
What’s the InChIKey code of cholecalciferol?
QYSXJUFSXHHAJI-FVUVGDFOSA-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).