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Home> Hot Product Listed T   > T6768377
88642-46-0 structure

T6768377

Iupac Name:2-hydroxy-N-[3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide
CAS No.:88642-46-0
Molecular Weight:728.065
Molecular Formula:C13H16N4O4 (isomer)
Names and Identifiers
Synonyms

3-bromo-n-{2-[4-(2-hydroxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}benzamide MCULE-4428676017 MOLPORT-009-112-194 Z928002340 ZINC58175340

Inchi
InChI=1S/C41H77NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)
InChkey
YBSQGNFRWZKFMJ-UHFFFAOYSA-N
Canonical Smiles
CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=C(C)CCCCCCCCC)O)O
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:728.065g/mol
  • Molecular Formula:C13H16N4O4
  • Compound Is Canonicalized:True
  • Exact Mass:727.56
  • Monoisotopic Mass:727.56
  • Complexity:900
  • Rotatable Bond Count:32
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:169A^2
  • Heavy Atom Count:51
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:8
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:2
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAADDzxgAcCCALABgCI AiFSEAIAAAAgAAAICIFIAAgTFBIAgQAnUAAFlgCfEAPY6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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