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C8-Ceramide
CAS: 74713-59-0 | C26H51NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74713-59-0
Molecular Formula:
C26H51NO3
Molecular Mass:
425.70 g/mol
Names and Synonyms:
C8-Ceramide
Octanamide, N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-
Octanamide, N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-, [R-[R*,S*-(E)]]-
Octanamide, N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-
N-[(1S,2R,3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]octanamide
N-Octanoylsphingosine
N-Octanoyl-C18-sphingosine
D-erythro-N-Octanoylsphingosine
C8-Ceramide
N-Octanoyl-D-erythro-sphingosine
Ceramide 8
N-Octanoyl-D-sphingosine
Identifiers:
SMILES:
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N=C(O)CCCCCCC
InChI:
InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/b21-19+/t24-,25+/m0/s1
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 | 425.70 g/mol | CAS Common Chemistry |
| 425.6980000000003 g/mol | RDKit | |
| 425.386894492 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/b21-19+/t24-,25+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=APDLCSPGWPLYEQ-WRBRXSDHSA-N | CAS Common Chemistry |
| Name | C8-Ceramide | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.05 Ų | RDKit |
| LogP | 7.2825000000000095 | RDKit |
| Molar Refractivity | 130.53840000000005 | RDKit |
