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W4I : Summary

Code

W4I

One-letter code

X

Molecule name

[(2~{S})-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{S})-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

Formula

C53 H82 O15

Formal charge

0

Molecular weight

959.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC=CCC=CCC=CCC=CCCCCC(=O)O[CH](CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
SMILES OpenEye OEToolkits 2.0.7 CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
Canonical SMILES CACTVS 3.385 CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CC
Canonical SMILES OpenEye OEToolkits 2.0.7 CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

IUPAC InChI

InChI=1S/C53H82O15/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h5-8,11-14,17-19,21-23,26-29,41-43,46-54,57-62H,3-4,9-10,15-16,20,24-25,30-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t41-,42-,43-,46+,47+,48+,49+,50-,51-,52-,53+/m1/s1

IUPAC InChI key

NCMDMZMGJSDWGY-ZKVZYNAYSA-N
W4I

wwPDB Information

Atom count

150 (68 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-27

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned