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Molecule
C8-Ceramide
CAS: 74713-59-0 · C26H51NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74713-59-0
- Molecular Formula
- C26H51NO3
- Molecular Mass
- 425.70 g/mol
Identifiers
CAS Registry Number
74713-59-0
SMILES
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N=C(O)CCCCCCC
InChI Key
APDLCSPGWPLYEQ-WRBRXSDHSA-N
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
Names and Synonyms
- C8-Ceramide Common Name
- Octanamide, N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]- Synonym
- Octanamide, N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-, [R-[R*,S*-(E)]]- Synonym
- Octanamide, N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]- Synonym
- N-[(1S,2R,3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]octanamide Synonym
- N-Octanoylsphingosine Synonym
- N-Octanoyl-C18-sphingosine Synonym
- D-erythro-N-Octanoylsphingosine Synonym
- C8-Ceramide Synonym
- N-Octanoyl-D-erythro-sphingosine Synonym
- Ceramide 8 Synonym
- N-Octanoyl-D-sphingosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.70 g/mol | CAS Common Chemistry |
| 425.6980000000003 g/mol | RDKit | |
| 425.698 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 |
| 7.2825 | RDKit | |
| Molar Refractivity | 130.53840000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8846 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 425.386894492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
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MW = 425.70 g/mol. Edit any field — others recompute live.
