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- ChemComp-PXN: (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypro... -

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Basic information

EntryDatabase: PDB chemical components / ID: PXN
NameName: (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol
Synonyms: PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH)

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Chemical information

Composition
Formula: C17H36O8 / Number of atoms: 61 / Formula weight: 368.463 / Formal charge: 0
Others

3mmp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PXN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MMP
History
Create componentApr 21, 2010
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01O(CC(O)C)CC(COCC(O)C)(COCC(O)C)COCC(O)C
CACTVS 3.370C[CH](O)COC[C](COC[CH](C)O)(COC[CH](C)O)COC[CH](C)O
OpenEye OEToolkits 1.7.0CC(COCC(COCC(C)O)(COCC(C)O)COCC(C)O)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)COC[C@](COC[C@H](C)O)(COC[C@@H](C)O)COC[C@@H](C)O
OpenEye OEToolkits 1.7.0C[C@H](COCC(COC[C@@H](C)O)(COC[C@@H](C)O)COC[C@H](C)O)O

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InChI

InChI 1.03InChI=1S/C17H36O8/c1-13(18)5-22-9-17(10-23-6-14(2)19,11-24-7-15(3)20)12-25-8-16(4)21/h13-16,18-21H,5-12H2,1-4H3/t13-,14-,15-,16+/m1/s1

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InChIKey

InChI 1.03GXEZGLLPFFKHGE-FPCVCCKLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol
OpenEye OEToolkits 1.7.0(2R)-1-[3-[(2S)-2-hydroxypropoxy]-2,2-bis[[(2R)-2-hydroxypropoxy]methyl]propoxy]propan-2-ol

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