(2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
C45H80NO10P — CID 134782509
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,25,27,41-42H,3-6,8,10-12,14,16-18,20,22-24,26,28-40,46H2,1-2H3,(H,49,50)(H,51,52)/b9-7+,15-13+,21-19+,27-25+/t41-,42+/m1/s1
InChIKeyYTBFIEXQXRXXBD-AUNXWGLUSA-N
MW826.11 g/mol
LogP11.78
Rot. Bonds41
About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134782509) has the molecular formula C45H80NO10P and a molecular weight of 826.11 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.
Molecular Properties
| Compound Name | (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid |
|---|---|
| PubChem CID | 134782509 |
| Molecular Formula | C45H80NO10P |
| Molecular Weight | 826.11 g/mol |
| Exact Mass | 825.55 |
| IUPAC Name | (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid |
| SMILES | CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O |
| InChI | InChI=1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,25,27,41-42H,3-6,8,10-12,14,16-18,20,22-24,26,28-40,46H2,1-2H3,(H,49,50)(H,51,52)/b9-7+,15-13+,21-19+,27-25+/t41-,42+/m1/s1 |
| InChIKey | YTBFIEXQXRXXBD-AUNXWGLUSA-N |
| XLogP | 11.78 |
| TPSA | 171.68 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 57 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 826.11 |
| LogP ≤ 5 | 11.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134782509) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The InChIKey is YTBFIEXQXRXXBD-AUNXWGLUSA-N. The full InChI is InChI=1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,25,27,41-42H,3-6,8,10-12,14,16-18,20,22-24,26,28-40,46H2,1-2H3,(H,49,50)(H,51,52)/b9-7+,15-13+,21-19+,27-25+/t41-,42+/m1/s1.
What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 826.11 g/mol, XLogP of 11.78, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134782509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 134782509 — identifiers, structure, computed properties (public domain)
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