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Molecule
1,2-Dioctadecanoyl-Sn-Glycero-3-Phospho-(1′-Rac-Glycerol) Monosodium Salt
CAS: 200880-42-8 · C42H83NaO10P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 200880-42-8
- Molecular Formula
- C42H83NaO10P
- Molecular Mass
- 802.08 g/mol
Identifiers
CAS Registry Number
200880-42-8
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC.[Na]
InChI Key
IUBKCLFRZBJGPG-QTOMIGAPSA-N
InChI
InChI=1S/C42H83O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h39-40,43-44H,3-38H2,1-2H3,(H,47,48);/t39?,40-;/m1./s1
Names and Synonyms
- 1,2-Dioctadecanoyl-Sn-Glycero-3-Phospho-(1′-Rac-Glycerol) Monosodium Salt Systematic Name
- Octadecanoic acid, 1,1′-[(1R)-1-[[[(2,3-dihydroxypropoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl] ester, sodium salt (1:1) Synonym
- Octadecanoic acid, (1R)-1-[[[(2,3-dihydroxypropoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, monosodium salt Synonym
- 1,2-Dioctadecanoyl-sn-glycero-3-phospho-(1′-rac-glycerol) monosodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 802.08 g/mol | CAS Common Chemistry |
| 802.0799999999991 g/mol | RDKit | |
| 803.088 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C42H83O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h39-40,43-44H,3-38H2,1-2H3,(H,47,48);/t39?,40-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IUBKCLFRZBJGPG-QTOMIGAPSA-N | CAS Common Chemistry |
| Name | 1,2-Dioctadecanoyl-sn-glycero-3-phospho-(1′-rac-glycerol) monosodium salt | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 42 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 148.82 Ų | RDKit |
| 162.41 Ų | chempirical lib | |
| LogP | 11.070399999999996 | RDKit |
| 11.0704 | RDKit | |
| Molar Refractivity | 220.50689999999906 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9524 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 801.5621547659998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 802.08 g/mol. Edit any field — others recompute live.
