An official website of the United States government

Hexaacetylpyracanthoside

PubChem CID
42607974
Structure
Hexaacetylpyracanthoside_small.png
Molecular Formula
Synonyms
  • Hexaacetylpyracanthoside
  • CHEBI:185246
  • LMPK12140369
  • [(3R,4S,6S)-3,4,5-triacetyloxy-6-[[2-(3,4-diacetyloxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
Molecular Weight
702.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-06-10
  • Modify:
    2025-01-11
Description
Hexaacetylpyracanthoside is a glycoside and a member of flavonoids.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Hexaacetylpyracanthoside.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3R,4S,6S)-3,4,5-triacetyloxy-6-[[2-(3,4-diacetyloxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C33H34O17/c1-14(34)42-13-28-30(45-17(4)37)31(46-18(5)38)32(47-19(6)39)33(50-28)48-21-10-22(40)29-23(41)12-25(49-27(29)11-21)20-7-8-24(43-15(2)35)26(9-20)44-16(3)36/h7-11,25,28,30-33,40H,12-13H2,1-6H3/t25?,28?,30-,31+,32?,33-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NJOSVEIEKGHQHF-SZNYORMKSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(=O)OCC1[C@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C33H34O17
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Metabolomics Workbench ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
702.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
16
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
702.17959961 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
702.17959961 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
223 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
50
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1300
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Classification

5.1 ChEBI Ontology

5.2 MolGenie Organic Chemistry Ontology

6 Information Sources

CONTENTS