chempirical

Phytosphingosine

C18H39NO3CAS 554-62-1317.51 g/mol

Open in Covalent MOL file
OHOHNH2OH
AlcoholPrimary amine

Properties

Molecular formula
C18H39NO3
Molar mass
317.51 g/mol
Exact mass
317.2930 Da
Melting point
110–112.5 °C
logP
3.12Crippen estimate
Polar surface area
86.7 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
16
Stereocentres
R, S, Sin SMILES atom order

Identifiers

CAS number
554-62-1
SMILES
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
InChIKey
AERBNCYCJBRYDG-KSZLIROESA-N
InChI
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • 1,3,4-Octadecanetriol, 2-amino-, (2S,3S,4R)-
  • 1,3,4-Octadecanetriol, 2-amino-, D-ribo-
  • 1,3,4-Octadecanetriol, 2-amino-, [2S-(2R*,3R*,4S*)]-
  • (2S,3S,4R)-2-Amino-1,3,4-octadecanetriol
  • C18-Phytosphingosine
  • Sphinganine, 4-D-hydroxy-
  • 4-D-Hydroxysphinganine
  • D-Ribo-1,3,4-Trihydroxy-2-aminooctadecane
  • (+)-D-Ribo-Phytosphingosine
  • D-Ribo-Phytosphingosine
  • (2S,3S,4R)-2-Amino-1,3,4-trihydroxyoctadecane

Work with Phytosphingosine

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

Rel-(2R,3S)-2-amino-1,3-octadecanediol3102-56-578 % similar Sphingosine123-78-451 % similar 1,2-Octanediol1117-86-849 % similar 1,2-Decanediol1119-86-449 % similar 1,2-Dodecanediol1119-87-549 % similar 1,2-Tetradecanediol21129-09-949 % similar 1,2-Hexadecanediol6920-24-749 % similar 2-Hexyl-1-decanol2425-77-647 % similar

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

Elsewhere

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