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9FO : Summary

Code

9FO

One-letter code

X

Molecule name

3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diol
OpenEye OEToolkits 2.0.6 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

Formula

C40 H82 O21

Formal charge

0

Molecular weight

899.066 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
SMILES CACTVS 3.385 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
SMILES OpenEye OEToolkits 2.0.6 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O
Canonical SMILES CACTVS 3.385 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Canonical SMILES OpenEye OEToolkits 2.0.6 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O

IUPAC InChI

InChI=1S/C40H82O21/c41-1-3-43-5-7-45-9-11-47-13-15-49-17-19-51-21-23-53-25-27-55-29-31-57-33-35-59-37-39-61-40-38-60-36-34-58-32-30-56-28-26-54-24-22-52-20-18-50-16-14-48-12-10-46-8-6-44-4-2-42/h41-42H,1-40H2

IUPAC InChI key

ZHMUMDLGQBRJIW-UHFFFAOYSA-N
9FO

wwPDB Information

Atom count

143 (61 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-09

Last modified at

2019-02-22

Status

Released

Obsoleted

Not Assigned