[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C45H79O11P — CID 156969205

IUPAC[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)O
InChIInChI=1S/C45H79O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-45(50)56-39(37-55-57(51,52)53)36-54-44(49)31-27-24-23-26-30-40-41(43(48)35-42(40)47)34-33-38(46)29-25-6-4-2/h9-10,12-13,33-34,38-42,46-47H,3-8,11,14-32,35-37H2,1-2H3,(H2,51,52,53)/b10-9-,13-12-,34-33+/t38-,39+,40+,41+,42-/m0/s1
InChIKeyVLNDVINDXHGJJN-AOYUEPJYSA-N
MW827.09 g/mol
LogP10.33
Rot. Bonds37

About [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 156969205) has the molecular formula C45H79O11P and a molecular weight of 827.09 g/mol. Its IUPAC name is [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

Compound Name[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
PubChem CID156969205
Molecular FormulaC45H79O11P
Molecular Weight827.09 g/mol
Exact Mass826.54
IUPAC Name[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)O
InChIInChI=1S/C45H79O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-45(50)56-39(37-55-57(51,52)53)36-54-44(49)31-27-24-23-26-30-40-41(43(48)35-42(40)47)34-33-38(46)29-25-6-4-2/h9-10,12-13,33-34,38-42,46-47H,3-8,11,14-32,35-37H2,1-2H3,(H2,51,52,53)/b10-9-,13-12-,34-33+/t38-,39+,40+,41+,42-/m0/s1
InChIKeyVLNDVINDXHGJJN-AOYUEPJYSA-N
XLogP10.33
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.09
LogP ≤ 510.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate with MolForge

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Related Compounds

[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-octadec-11-enoate
CID 156967127
[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-tetradec-9-enoate
CID 156966504
[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156977088
[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetradecanoate
CID 156966401
[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate
CID 156966609
[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] octanoate
CID 156970033
[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 156967475
[(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
CID 156969760
[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate
CID 156970862
[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 13-methyltetradecanoate
CID 156971070
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate
CID 156965472
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate
CID 156973041

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?
The IUPAC name of [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 156969205) is [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.
What is the SMILES notation for [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?
The canonical SMILES for [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?
The InChIKey is VLNDVINDXHGJJN-AOYUEPJYSA-N. The full InChI is InChI=1S/C45H79O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-45(50)56-39(37-55-57(51,52)53)36-54-44(49)31-27-24-23-26-30-40-41(43(48)35-42(40)47)34-33-38(46)29-25-6-4-2/h9-10,12-13,33-34,38-42,46-47H,3-8,11,14-32,35-37H2,1-2H3,(H2,51,52,53)/b10-9-,13-12-,34-33+/t38-,39+,40+,41+,42-/m0/s1.
What are the key properties of [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?
[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 827.09 g/mol, XLogP of 10.33, 37 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 156969205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).