[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate

C44H79O11P — CID 156972111

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate (PubChem CID 156972111) has the molecular formula C44H79O11P and a molecular weight of 815.08 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate
• PubChem CID: 156972111
• Molecular Formula: C44H79O11P
• Molecular Weight: 815.08 g/mol
• Exact Mass: 814.54
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C44H79O11P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-43(47)51-37-40(38-53-56(49,50)52-36-39(46)35-45)54-44(48)34-30-26-23-20-17-16-18-21-24-28-32-42-41(55-42)31-27-6-4-2/h16,18,20,23-24,28,39-42,45-46H,3-15,17,19,21-22,25-27,29-38H2,1-2H3,(H,49,50)/b18-16-,23-20-,28-24-/t39-,40+,41?,42?/m0/s1
• InChIKey: OWISETVIISITFJ-BNSLKYTPSA-N
• XLogP: 10.55
• TPSA: 161.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.08
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate (CID 156972111) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate?

The InChIKey is OWISETVIISITFJ-BNSLKYTPSA-N. The full InChI is InChI=1S/C44H79O11P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-43(47)51-37-40(38-53-56(49,50)52-36-39(46)35-45)54-44(48)34-30-26-23-20-17-16-18-21-24-28-32-42-41(55-42)31-27-6-4-2/h16,18,20,23-24,28,39-42,45-46H,3-15,17,19,21-22,25-27,29-38H2,1-2H3,(H,49,50)/b18-16-,23-20-,28-24-/t39-,40+,41?,42?/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate has a molecular weight of 815.08 g/mol, XLogP of 10.55, 40 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 156972111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).