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- ChemComp-ZPG: (2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-PENTAMETHYL-4,7,10,13,16,... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZPG
NameName: (2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-pentamethyl-4,7,10,13,16,19-hexaoxadocosane-2,21-diol

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Chemical information

Composition
Formula: C21H44O8 / Number of atoms: 73 / Formula weight: 424.569 / Formal charge: 0
Others

2h2i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZPG / Model coordinates PDB-ID: 2H2I
History
Create componentJun 5, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O(CC(O)C)C(COC(C)COC(C)COC(C)COC(C)COCC(O)C)C
CACTVS 3.341C[CH](O)COC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)O
OpenEye OEToolkits 1.5.0CC(COCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](O)COC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)O
OpenEye OEToolkits 1.5.0C[C@H](COC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)O)O

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InChI

InChI 1.03InChI=1S/C21H44O8/c1-15(22)8-24-10-17(3)26-12-19(5)28-14-21(7)29-13-20(6)27-11-18(4)25-9-16(2)23/h15-23H,8-14H2,1-7H3/t15-,16+,17+,18-,19+,20-,21+/m1/s1

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InChIKey

InChI 1.03XGDXHSHOQKNIEW-YSPFXGIPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-pentamethyl-4,7,10,13,16,19-hexaoxadocosane-2,21-diol
OpenEye OEToolkits 1.5.0(2S)-1-[(2R)-1-[(2R)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2R)-2-hydroxypropoxy]propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-ol

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