[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

C50H87O11P — CID 156975521

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (PubChem CID 156975521) has the molecular formula C50H87O11P and a molecular weight of 895.21 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• PubChem CID: 156975521
• Molecular Formula: C50H87O11P
• Molecular Weight: 895.21 g/mol
• Exact Mass: 894.60
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• SMILES: CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C50H87O11P/c1-4-5-31-37-46(52)38-33-28-24-20-16-12-10-14-18-22-26-30-35-40-50(55)61-48(44-60-62(56,57)59-42-47(53)41-51)43-58-49(54)39-34-29-25-21-17-13-9-7-6-8-11-15-19-23-27-32-36-45(2)3/h5,12,14,16,18,24,26,28,30-31,33,38,45-48,51-53H,4,6-11,13,15,17,19-23,25,27,29,32,34-37,39-44H2,1-3H3,(H,56,57)/b16-12-,18-14-,28-24+,30-26-,31-5-,38-33+/t46?,47-,48+/m0/s1
• InChIKey: IPWYVSLDYYOBMW-XDPSEBBWSA-N
• XLogP: 12.05
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.21
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	4
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (CID 156975521) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The InChIKey is IPWYVSLDYYOBMW-XDPSEBBWSA-N. The full InChI is InChI=1S/C50H87O11P/c1-4-5-31-37-46(52)38-33-28-24-20-16-12-10-14-18-22-26-30-35-40-50(55)61-48(44-60-62(56,57)59-42-47(53)41-51)43-58-49(54)39-34-29-25-21-17-13-9-7-6-8-11-15-19-23-27-32-36-45(2)3/h5,12,14,16,18,24,26,28,30-31,33,38,45-48,51-53H,4,6-11,13,15,17,19-23,25,27,29,32,34-37,39-44H2,1-3H3,(H,56,57)/b16-12-,18-14-,28-24+,30-26-,31-5-,38-33+/t46?,47-,48+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate has a molecular weight of 895.21 g/mol, XLogP of 12.05, 43 rotatable bonds, 4 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-(20-methylhenicosanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 156975521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).