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564 : Summary

Code

564

One-letter code

X

Molecule name

6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2-CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 6-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]naphthalene-2-carboxylic acid
OpenEye OEToolkits 1.5.0 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonyl]naphthalene-2-carboxylic acid

Formula

C26 H26 O3

Formal charge

0

Molecular weight

386.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c2ccc1cc(ccc1c2)C(=O)c3ccc4c(c3)C(CCC4(C)C)(C)C
SMILES CACTVS 3.341 CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c3ccc4cc(ccc4c3)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1(CCC(c2c1ccc(c2)C(=O)c3ccc4cc(ccc4c3)C(=O)O)(C)C)C
Canonical SMILES CACTVS 3.341 CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c3ccc4cc(ccc4c3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(CCC(c2c1ccc(c2)C(=O)c3ccc4cc(ccc4c3)C(=O)O)(C)C)C

IUPAC InChI

InChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)

IUPAC InChI key

RWYREGSYPCNZTL-UHFFFAOYSA-N
564

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned