Chemical Components in the PDB

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N8E : Summary

Code

N8E

One-letter code

X

Molecule name

3,6,9,12,15-PENTAOXATRICOSAN-1-OL

Synonyms

N-OCTYLPENTAOXYETHYLENE
PENTAETHYLENE GLYCOL MONOOCTYL ETHER
OCTYLPENTAGLYCOL N-OCTYLPENTAOXYETHYLENE

Systematic names

ProgramVersionName
ACDLabs 10.04 3,6,9,12,15-pentaoxatricosan-1-ol
OpenEye OEToolkits 1.5.0 2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol

Formula

C18 H38 O6

Formal charge

0

Molecular weight

350.491 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(CCO)CCOCCOCCOCCOCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCOCCOCCOCCOCCOCCO
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCOCCOCCOCCOCCOCCO
Canonical SMILES CACTVS 3.341 CCCCCCCCOCCOCCOCCOCCOCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCOCCOCCOCCOCCOCCO

IUPAC InChI

InChI=1S/C18H38O6/c1-2-3-4-5-6-7-9-20-11-13-22-15-17-24-18-16-23-14-12-21-10-8-19/h19H,2-18H2,1H3

IUPAC InChI key

MJELOWOAIAAUJT-UHFFFAOYSA-N
N8E

wwPDB Information

Atom count

62 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-05-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned