Structure & Deep Data of Ercalcitriol (C28H44O3)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Ercalcitriol molecule contains a total of 77 bond(s). There are 33 non-H bond(s), 4 multiple bond(s), 5 rotatable bond(s), 4 double bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 nine-membered ring(s), 3 hydroxyl group(s), 2 secondary alcohol(s), and 1 tertiary alcohol(s). Images of the chemical structure of Ercalcitriol are given below:

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

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Additional Information for Identifying Ercalcitriol Molecule

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

  The SMILES string of Ercalcitriol is CC(C=CC(C)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C3CC(O)CC(O)C3=C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Ercalcitriol.

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

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

• Chemical formula of Ercalcitriol

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

• Molecular weight of Ercalcitriol

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

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

  • Ercalcitriol|1?,25-Dihydroxyvitamin D2|(1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7?-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
  • (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
  • 1alpha,25-Dihydroxyvitamin D2, >=97.0% (sum of vitamin and previtamin, HPLC)
  • (1|A,3|A,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol
  • 1,3-Cyclohexanediol, 4-methylene-5-((2E)-2-((1R,3aS,7aR)-octahydro-1-((1R,2E)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R,3S,5Z)-
  • 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol, (1alpha,3beta,5Z,7E,22E)-
  • LMST03010040
  • 8962AB
  • 1 25-DIHYDROXYVITAMIND2*
  • HMDB06225

  • 1|A,25-Dihydroxy Vitamin D2
  • 1-alpha,25-Dihydroxycalciferol
  • 1a,25-Dihydroxyergocalciferol
  • 1a,25-Dihydroxyvitamin D2
  • 1,25-Dihydroxy vitamin D
  • 1a,25-Dihydroxycalciferol
  • RO-17-6218
  • MFCD00869499
  • 1|A,25-Dihydroxyvitamin D2
  • (5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25-triol

  • 1alpha,25-dihydroxyvitamin D2 / 1alpha,,25-dihydroxyergocalciferol
  • Ro 17-6218
  • 5RWP08OQ36
  • 1alpha,25-Dihydroxycalciferol
  • 1alpha,25-dihydroxyergocalciferol
  • 60133-18-8
  • 1,25-Dihydroxyvitamin D2
  • 1,25-Dihydroxycalciferol
  • 1alpha,25-Dihydroxyvitamin D2
  • 1,25-Dihydroxyergocalciferol

  • Ercalcitriol
  • W-5175

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Ercalcitriol Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Ercalcitriol?
C28H44O3
How many atoms and what are the elements included the Ercalcitriol molecule?
75 atom(s) - 44 Hydrogen atom(s), 28 Carbon atom(s), and 3 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Ercalcitriol structure?
77 bond(s) - 33 non-H bond(s), 4 multiple bond(s), 5 rotatable bond(s), 4 double bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 nine-membered ring(s), 3 hydroxyl group(s), 2 secondary alcohol(s), and 1 tertiary alcohol(s)
What’s the Ercalcitriol’s molecular weight?
428.64716 g/mol
What’s the SMILES code of Ercalcitriol?
CC(C=CC(C)C(C)(C)O)C1CCC2C(CCCC12C)=CC=C3CC(O)CC(O)C3=C
What’s the InChI string of Ercalcitriol?
InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1
What’s the InChIKey code of Ercalcitriol?
ZGLHBRQAEXKACO-XJRQOBMKSA-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).