[(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

C47H71O8P — CID 134733331

IUPAC[(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C47H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,45H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3,(H2,50,51,52)/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+,38-36+/t45-/m1/s1
InChIKeyGQKGZFHDAVNEHG-RHYBOULKSA-N
MW795.05 g/mol
LogP12.73
Rot. Bonds35

About [(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

[(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 134733331) has the molecular formula C47H71O8P and a molecular weight of 795.05 g/mol. Its IUPAC name is [(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

Compound Name[(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
PubChem CID134733331
Molecular FormulaC47H71O8P
Molecular Weight795.05 g/mol
Exact Mass794.49
IUPAC Name[(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C47H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,45H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3,(H2,50,51,52)/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+,38-36+/t45-/m1/s1
InChIKeyGQKGZFHDAVNEHG-RHYBOULKSA-N
XLogP12.73
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.05
LogP ≤ 512.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze [(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate with MolForge

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Related Compounds

[(2R)-2-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 134768993
[(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134754793
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate
CID 131822216
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 52928635
[(2R)-1-[(E)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 134767307
[(2R)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (E)-octadec-4-enoate
CID 134729563
[(2R)-1-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 134761882
[(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 134747187
[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 134761942
[(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 134729814
[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoate
CID 134719804
(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 138160709

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?
The IUPAC name of [(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (CID 134733331) is [(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.
What is the SMILES notation for [(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?
The canonical SMILES for [(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC.
What is the InChIKey of [(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?
The InChIKey is GQKGZFHDAVNEHG-RHYBOULKSA-N. The full InChI is InChI=1S/C47H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,45H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3,(H2,50,51,52)/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+,38-36+/t45-/m1/s1.
What are the key properties of [(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?
[(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 795.05 g/mol, XLogP of 12.73, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 134733331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).