[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate

C44H82O14P2 — CID 156979017

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate (PubChem CID 156979017) has the molecular formula C44H82O14P2 and a molecular weight of 897.07 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate
• PubChem CID: 156979017
• Molecular Formula: C44H82O14P2
• Molecular Weight: 897.07 g/mol
• Exact Mass: 896.52
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C44H82O14P2/c1-4-5-6-7-16-21-26-31-40(45)32-27-22-19-24-28-33-43(47)54-37-42(38-57-60(52,53)56-36-41(46)35-55-59(49,50)51)58-44(48)34-29-23-18-15-13-11-9-8-10-12-14-17-20-25-30-39(2)3/h16,21,26,31,39,41-42,46H,4-15,17-20,22-25,27-30,32-38H2,1-3H3,(H,52,53)(H2,49,50,51)/b21-16-,31-26+/t41-,42+/m0/s1
• InChIKey: AGEFBIWFCGTEFI-LQEXXAQTSA-N
• XLogP: 10.94
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.07
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate (CID 156979017) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate?

The InChIKey is AGEFBIWFCGTEFI-LQEXXAQTSA-N. The full InChI is InChI=1S/C44H82O14P2/c1-4-5-6-7-16-21-26-31-40(45)32-27-22-19-24-28-33-43(47)54-37-42(38-57-60(52,53)56-36-41(46)35-55-59(49,50)51)58-44(48)34-29-23-18-15-13-11-9-8-10-12-14-17-20-25-30-39(2)3/h16,21,26,31,39,41-42,46H,4-15,17-20,22-25,27-30,32-38H2,1-3H3,(H,52,53)(H2,49,50,51)/b21-16-,31-26+/t41-,42+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate has a molecular weight of 897.07 g/mol, XLogP of 10.94, 43 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 156979017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).