[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C42H73O11P — CID 156972693

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 156972693) has the molecular formula C42H73O11P and a molecular weight of 785.01 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• PubChem CID: 156972693
• Molecular Formula: C42H73O11P
• Molecular Weight: 785.01 g/mol
• Exact Mass: 784.49
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C42H73O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-31-41(45)49-35-38(36-51-54(47,48)50-34-37(44)33-43)52-42(46)32-28-24-21-18-17-19-22-26-30-40-39(53-40)29-25-6-4-2/h9-10,12-13,15-16,22,26,37-40,43-44H,3-8,11,14,17-21,23-25,27-36H2,1-2H3,(H,47,48)/b10-9-,13-12-,16-15-,26-22-/t37-,38+,39?,40?/m0/s1
• InChIKey: GFWIDEDVIJCPJZ-BNUSFXTMSA-N
• XLogP: 9.54
• TPSA: 161.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.01
LogP ≤ 5	9.54
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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 156972693) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C\CC1OC1CCCCC.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The InChIKey is GFWIDEDVIJCPJZ-BNUSFXTMSA-N. The full InChI is InChI=1S/C42H73O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-31-41(45)49-35-38(36-51-54(47,48)50-34-37(44)33-43)52-42(46)32-28-24-21-18-17-19-22-26-30-40-39(53-40)29-25-6-4-2/h9-10,12-13,15-16,22,26,37-40,43-44H,3-8,11,14,17-21,23-25,27-36H2,1-2H3,(H,47,48)/b10-9-,13-12-,16-15-,26-22-/t37-,38+,39?,40?/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 785.01 g/mol, XLogP of 9.54, 37 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 156972693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).