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PE3 : Summary

Code

PE3

One-letter code

X

Molecule name

3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxahentetracontane-1,41-diol
OpenEye OEToolkits 1.5.0 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

Formula

C28 H58 O15

Formal charge

0

Molecular weight

634.751 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(CCOCCOCCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO
SMILES CACTVS 3.341 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
SMILES OpenEye OEToolkits 1.5.0 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O
Canonical SMILES CACTVS 3.341 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O

IUPAC InChI

InChI=1S/C28H58O15/c29-1-3-31-5-7-33-9-11-35-13-15-37-17-19-39-21-23-41-25-27-43-28-26-42-24-22-40-20-18-38-16-14-36-12-10-34-8-6-32-4-2-30/h29-30H,1-28H2

IUPAC InChI key

ILLKMACMBHTSHP-UHFFFAOYSA-N
PE3

wwPDB Information

Atom count

101 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned