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Phytosphingosine
CAS: 554-62-1 | C18H39NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
554-62-1
Molecular Formula:
C18H39NO3
Molecular Mass:
317.51 g/mol
Names and Synonyms:
Phytosphingosine
1,3,4-Octadecanetriol, 2-amino-, (2S,3S,4R)-
Phytosphingosine
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
Identifiers:
SMILES:
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
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
Key Properties
Melting Point
110-112.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.51 g/mol | CAS Common Chemistry |
| 317.514 g/mol | RDKit | |
| 317.292994108 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phytosphingosine | CAS Common Chemistry |
| Canonical SMILES | OCC(N)C(O)C(O)CCCCCCCCCCCCCC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=AERBNCYCJBRYDG-KSZLIROESA-N | CAS Common Chemistry |
| Melting Point | 110-112.5 °C | CAS Common Chemistry |
| Name | Phytosphingosine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.71000000000001 Ų | RDKit |
| LogP | 3.119 | RDKit |
| Molar Refractivity | 92.76980000000006 | RDKit |
