Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8PP : Summary

Code

8PP

One-letter code

X

Molecule name

2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol
OpenEye OEToolkits 1.5.0 2-[(10E,18E,22E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenol

Formula

C46 H70 O

Formal charge

0

Molecular weight

639.047 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccccc1C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC/C=C(/C)C
SMILES CACTVS 3.341 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1ccccc1O
SMILES OpenEye OEToolkits 1.5.0 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCc1ccccc1O)C)C)C)C)C)C)C)C
Canonical SMILES CACTVS 3.341 CC(C)=CCC/C(C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/Cc1ccccc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=CCCC(=CCC/C(=C/CC/C(=C/CCC(=CCC/C(=C/CCC(=CCCC(=CCc1ccccc1O)C)C)/C)C)/C)/C)C)C

IUPAC InChI

InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

IUPAC InChI key

VUNQJPPPTJIREN-CMAXTTDKSA-N
8PP

wwPDB Information

Atom count

117 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned