8DE8Xjx9XQ

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 8DE8Xjx9XQ are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 8DE8Xjx9XQ?

The molecule 8DE8Xjx9XQ presents a molecular formula of C18H34N2O6S and its IUPAC name is (2R,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide.

8DE8Xjx9XQ is a molecule that was discovered by researchers at the University of California, Berkeley. This molecule is made up of eight atoms of carbon, eight atoms of hydrogen, and one atom of oxygen. This molecule considered to be responsible for the production of energy in cells. This molecule is also believed to be involved in the process of cell death..

3D structure

Cartesian coordinates

Geometry of 8DE8Xjx9XQ in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

8DE8Xjx9XQ OJMMVQQUTAEWLP-ZLQVMIERSA-N chemical compound 2D structure molecule svg
8DE8Xjx9XQ

 

Molecule descriptors

 
IUPAC name(2R,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
InChI codeInChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11-,12-,13+,14-,15-,16-,18-/m1/s1
InChI KeyOJMMVQQUTAEWLP-ZLQVMIERSA-N
SMILESCCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 8DE8XJX9XQ
  • 8DE8Xjx9XQ
  • LINCOMYCIN (2R)-EPIMER
  • LINCOMYCIN .ALPHA.-AMIDE EPIMER
  • METHYL 6,8-DIDEOXY-6-((((2R,4R)-1-METHYL-4-PROPYLPYRROLIDIN-2-YL)CARBONYL)AMINO)-1-THIO-D-ERYTHRO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC4097283
  • SCHEMBL4011

Physico-Chemical properties

IUPAC name(2R,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
Molecular formulaC18H34N2O6S
Molecular weight406.537
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity107.55
LogP-0.5
Topological polar surface area147.8

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.