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Molecule
1,2-Distearoyl-Sn-Glycero-3-Phosphoethanolamine
CAS: 1069-79-0 · C41H82NO8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1069-79-0
- Molecular Formula
- C41H82NO8P
- Molecular Mass
- 748.08 g/mol
Identifiers
CAS Registry Number
1069-79-0
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChI Key
LVNGJLRDBYCPGB-LDLOPFEMSA-N
InChI
InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1
Names and Synonyms
- 1,2-Distearoyl-Sn-Glycero-3-Phosphoethanolamine Synonym
- Octadecanoic acid, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, (R)- Synonym
- Octadecanoic acid, (1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester Synonym
- L-β,γ-Distearoyl-α-phosphatidylethanolamine Synonym
- L-α-Distearoylphosphatidylethanolamine Synonym
- 1,2-Distearoyl-sn-glycero-3-phosphoethanolamine Synonym
- (R)-Distearoylphosphatidylethanolamine Synonym
- 1,2-Distearoyl-sn-glycero-3-phosphatidylethanolamine Synonym
- Distearoyl-L-α-phosphatidylethanolamine Synonym
- DSPE Synonym
- 1,2-Distearoyl-sn-glycero-3-phosphorylethanolamine Synonym
- 64: PN: WO2017201317 SEQID: 137 claimed RNA Synonym
- Octadecanoic acid, 1,1′-[(1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl] ester Synonym
- Stearin, 1,2-di-, 2-aminoethyl hydrogen phosphate, L- Synonym
- Coatsome ME 8080 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 748.08 g/mol | CAS Common Chemistry |
| 748.0799999999991 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LVNGJLRDBYCPGB-LDLOPFEMSA-N | CAS Common Chemistry |
| Melting Point | 173-175 °C | CAS Common Chemistry |
| Name | 1,2-Distearoyl-sn-glycero-3-phosphoethanolamine | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 41 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 134.38 Ų | RDKit |
| LogP | 12.056699999999987 | RDKit |
| 12.0567 | RDKit | |
| Molar Refractivity | 210.71469999999914 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9512 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 747.5778052139999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 748.08 g/mol. Edit any field — others recompute live.
