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N-{(2S,3R,4E)-1-[(alpha-L-glycero-Hexopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide

PubChem CID
46891735
Structure
N-{(2S,3R,4E)-1-[(alpha-L-glycero-Hexopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide_small.png
Molecular Formula
Synonyms
  • DTXSID50677049
  • N-{(2S,3R,4E)-1-[(alpha-L-glycero-Hexopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide
Molecular Weight
643.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2010-09-24
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-{(2S,3R,4E)-1-[(alpha-L-glycero-Hexopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide.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

N-[(E,2S,3R)-3-hydroxy-1-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]dodecanamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/b25-23+/t29-,30+,31?,33-,34?,35?,36+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

IYCYEZLMOLRFAN-YJMGPQMXSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@H](C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C36H69NO8
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

41613-14-3

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
643.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
9.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
29
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
643.50231816 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
643.50231816 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
149 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
45
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
723
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
4
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
1
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 Information Sources

  1. EPA DSSTox
    N-{(2S,3R,4E)-1-[(alpha-L-glycero-Hexopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide
    https://comptox.epa.gov/dashboard/DTXSID50677049
  2. Wikidata
    N-{(2S,3R,4E)-1-[(alpha-L-glycero-Hexopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide
    https://www.wikidata.org/wiki/Q82599977
  3. PubChem
CONTENTS