[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate

C46H84O14P2 — CID 156978963

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate (PubChem CID 156978963) has the molecular formula C46H84O14P2 and a molecular weight of 923.11 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate
• PubChem CID: 156978963
• Molecular Formula: C46H84O14P2
• Molecular Weight: 923.11 g/mol
• Exact Mass: 922.53
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate
• SMILES: CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C46H84O14P2/c1-4-5-26-32-43-44(60-43)33-28-23-19-15-12-13-16-20-24-29-34-45(48)55-38-42(39-58-62(53,54)57-37-41(47)36-56-61(50,51)52)59-46(49)35-30-25-21-17-11-9-7-6-8-10-14-18-22-27-31-40(2)3/h12,15-16,20,23,28,40-44,47H,4-11,13-14,17-19,21-22,24-27,29-39H2,1-3H3,(H,53,54)(H2,50,51,52)/b15-12-,20-16-,28-23-/t41-,42+,43?,44?/m0/s1
• InChIKey: BRQBPKFHLFKKQX-RLTDCRBYSA-N
• XLogP: 11.30
• TPSA: 207.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.11
LogP ≤ 5	11.30
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': '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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate (CID 156978963) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate is CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=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-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate?

The InChIKey is BRQBPKFHLFKKQX-RLTDCRBYSA-N. The full InChI is InChI=1S/C46H84O14P2/c1-4-5-26-32-43-44(60-43)33-28-23-19-15-12-13-16-20-24-29-34-45(48)55-38-42(39-58-62(53,54)57-37-41(47)36-56-61(50,51)52)59-46(49)35-30-25-21-17-11-9-7-6-8-10-14-18-22-27-31-40(2)3/h12,15-16,20,23,28,40-44,47H,4-11,13-14,17-19,21-22,24-27,29-39H2,1-3H3,(H,53,54)(H2,50,51,52)/b15-12-,20-16-,28-23-/t41-,42+,43?,44?/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate has a molecular weight of 923.11 g/mol, XLogP of 11.30, 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-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 156978963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).