[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate

C45H81O11P — CID 156975127

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate (PubChem CID 156975127) has the molecular formula C45H81O11P and a molecular weight of 829.11 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate
• PubChem CID: 156975127
• Molecular Formula: C45H81O11P
• Molecular Weight: 829.11 g/mol
• Exact Mass: 828.55
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate
• SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C45H81O11P/c1-4-5-6-7-21-26-31-42-43(56-42)32-27-22-17-15-19-23-28-33-44(48)52-37-41(38-54-57(50,51)53-36-40(47)35-46)55-45(49)34-29-24-18-14-12-10-8-9-11-13-16-20-25-30-39(2)3/h15,19,21-22,26-27,39-43,46-47H,4-14,16-18,20,23-25,28-38H2,1-3H3,(H,50,51)/b19-15-,26-21-,27-22-/t40-,41+,42?,43?/m0/s1
• InChIKey: RPDIYNYOQLIVDI-KMAOJHSNSA-N
• XLogP: 10.79
• TPSA: 161.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.11
LogP ≤ 5	10.79
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)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate (CID 156975127) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate is CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate?

The InChIKey is RPDIYNYOQLIVDI-KMAOJHSNSA-N. The full InChI is InChI=1S/C45H81O11P/c1-4-5-6-7-21-26-31-42-43(56-42)32-27-22-17-15-19-23-28-33-44(48)52-37-41(38-54-57(50,51)53-36-40(47)35-46)55-45(49)34-29-24-18-14-12-10-8-9-11-13-16-20-25-30-39(2)3/h15,19,21-22,26-27,39-43,46-47H,4-14,16-18,20,23-25,28-38H2,1-3H3,(H,50,51)/b19-15-,26-21-,27-22-/t40-,41+,42?,43?/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate has a molecular weight of 829.11 g/mol, XLogP of 10.79, 40 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] 17-methyloctadecanoate is sourced from PubChem (CID 156975127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).