[(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate

C45H77O9P — CID 156971581

About [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate

[(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate (PubChem CID 156971581) has the molecular formula C45H77O9P and a molecular weight of 793.08 g/mol. Its IUPAC name is [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate
• PubChem CID: 156971581
• Molecular Formula: C45H77O9P
• Molecular Weight: 793.08 g/mol
• Exact Mass: 792.53
• IUPAC Name: [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C45H77O9P/c1-4-5-28-34-42-43(54-42)35-30-25-21-17-13-10-11-14-18-22-26-31-36-44(46)51-38-41(39-52-55(48,49)50)53-45(47)37-32-27-23-19-15-9-7-6-8-12-16-20-24-29-33-40(2)3/h5,11,13-14,17,22,25-26,28,30,40-43H,4,6-10,12,15-16,18-21,23-24,27,29,31-39H2,1-3H3,(H2,48,49,50)/b14-11-,17-13-,26-22-,28-5-,30-25-/t41-,42?,43?/m1/s1
• InChIKey: MOXIHOAATDDCOI-WUNXFDEVSA-N
• XLogP: 12.14
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.08
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate?

The IUPAC name of [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate (CID 156971581) is [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate.

What is the SMILES notation for [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate?

The canonical SMILES for [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate?

The InChIKey is MOXIHOAATDDCOI-WUNXFDEVSA-N. The full InChI is InChI=1S/C45H77O9P/c1-4-5-28-34-42-43(54-42)35-30-25-21-17-13-10-11-14-18-22-26-31-36-44(46)51-38-41(39-52-55(48,49)50)53-45(47)37-32-27-23-19-15-9-7-6-8-12-16-20-24-29-33-40(2)3/h5,11,13-14,17,22,25-26,28,30,40-43H,4,6-10,12,15-16,18-21,23-24,27,29,31-39H2,1-3H3,(H2,48,49,50)/b14-11-,17-13-,26-22-,28-5-,30-25-/t41-,42?,43?/m1/s1.

What are the key properties of [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate?

[(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate has a molecular weight of 793.08 g/mol, XLogP of 12.14, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 156971581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).