chempirical

Ceramides

C44H85NO9CAS 104404-17-3772.16 g/mol

Open in Covalent MOL file
OOHOOHOHOHHNOHOOH
AcetalAlcoholAlkeneAmideEther

Properties

Molecular formula
C44H85NO9
Molar mass
772.16 g/mol
Exact mass
771.6224 Da
logP
7.92Crippen estimate
Polar surface area
168.9 Ų
H-bond donors / acceptors
7 / 9
Rotatable bonds
37
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
104404-17-3
SMILES
CCCCCCCCCCCCCCCCC/C=C/C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCC)O)O
InChIKey
RHRWRRHWGAOQBC-NHQGMKOOSA-N
InChI
InChI=1S/C44H85NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(47)36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)45-43(52)38(48)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h30,32,36-42,44,46-51H,3-29,31,33-35H2,1-2H3,(H,45,52)/b32-30+

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Names and synonyms

5 names
  • Ceramide
  • N-Acylsphingosines
  • N-Acylsphingosine
  • Synthetic ceramide
  • Synthetic ceramides

Work with Ceramides

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Galactosylceramide85305-88-075 % similar Pullulanase9075-68-758 % similar Octyl α-D-glucopyranoside29781-80-447 % similar Octyl glucoside29836-26-847 % similar Decyl glucoside58846-77-847 % similar n-Hexyl beta-D-glucopyranoside59080-45-447 % similar Lauryl glucoside59122-55-347 % similar Nonyl β-D-glucopyranoside69984-73-247 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook