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J20 : Summary

Code

J20

One-letter code

X

Molecule name

1-[2-(4-hydroxyphenyl)ethynyl]-9,9-bis(4-methoxyphenyl)-7-oxidanyl-fluorene-2-carbaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[2-(4-hydroxyphenyl)ethynyl]-9,9-bis(4-methoxyphenyl)-7-oxidanyl-fluorene-2-carbaldehyde

Formula

C36 H26 O5

Formal charge

0

Molecular weight

538.589 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)C2(c3ccc(OC)cc3)c4cc(O)ccc4c5ccc(C=O)c(C#Cc6ccc(O)cc6)c25
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)C2(c3cc(ccc3-c4c2c(c(cc4)C=O)C#Cc5ccc(cc5)O)O)c6ccc(cc6)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)C2(c3ccc(OC)cc3)c4cc(O)ccc4c5ccc(C=O)c(C#Cc6ccc(O)cc6)c25
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)C2(c3cc(ccc3-c4c2c(c(cc4)C=O)C#Cc5ccc(cc5)O)O)c6ccc(cc6)OC

IUPAC InChI

InChI=1S/C36H26O5/c1-40-29-14-7-25(8-15-29)36(26-9-16-30(41-2)17-10-26)34-21-28(39)13-20-32(34)33-19-6-24(22-37)31(35(33)36)18-5-23-3-11-27(38)12-4-23/h3-4,6-17,19-22,38-39H,1-2H3

IUPAC InChI key

UTTATNZIWSODLT-UHFFFAOYSA-N
J20

wwPDB Information

Atom count

67 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-25

Last modified at

2017-02-17

Status

Released

Obsoleted

Not Assigned