[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate

C41H75O13P — CID 156974079

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C41H75O13P/c1-4-6-15-21-33(43)25-26-37-36(38(45)27-39(37)46)22-17-13-14-18-23-40(47)51-30-35(31-53-55(49,50)52-29-34(44)28-42)54-41(48)24-19-12-10-8-7-9-11-16-20-32(3)5-2/h25-26,32-37,39,42-44,46H,4-24,27-31H2,1-3H3,(H,49,50)/b26-25+/t32?,33-,34-,35+,36+,37+,39+/m0/s1
InChIKeyCTTPYCGBOJGFGN-MHVMVSBCSA-N
MW807.01 g/mol
LogP7.28
Rot. Bonds35

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate (PubChem CID 156974079) has the molecular formula C41H75O13P and a molecular weight of 807.01 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate
PubChem CID156974079
Molecular FormulaC41H75O13P
Molecular Weight807.01 g/mol
Exact Mass806.49
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C41H75O13P/c1-4-6-15-21-33(43)25-26-37-36(38(45)27-39(37)46)22-17-13-14-18-23-40(47)51-30-35(31-53-55(49,50)52-29-34(44)28-42)54-41(48)24-19-12-10-8-7-9-11-16-20-32(3)5-2/h25-26,32-37,39,42-44,46H,4-24,27-31H2,1-3H3,(H,49,50)/b26-25+/t32?,33-,34-,35+,36+,37+,39+/m0/s1
InChIKeyCTTPYCGBOJGFGN-MHVMVSBCSA-N
XLogP7.28
TPSA206.35 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 57.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate with MolForge

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Related Compounds

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 156973558
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] 10-methyldodecanoate
CID 156973906
[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 14-methylpentadecanoate
CID 156978644
[(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate
CID 157005562
[(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate
CID 157005771
[(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetracosanoate
CID 156969722
[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate
CID 156966710
(2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 156984450
[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate
CID 156974289
2-[[(2R)-2-docosanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156993473
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] 17-methyloctadecanoate
CID 156975152
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 19-methylicosanoate
CID 156975360

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate (CID 156974079) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate?
The InChIKey is CTTPYCGBOJGFGN-MHVMVSBCSA-N. The full InChI is InChI=1S/C41H75O13P/c1-4-6-15-21-33(43)25-26-37-36(38(45)27-39(37)46)22-17-13-14-18-23-40(47)51-30-35(31-53-55(49,50)52-29-34(44)28-42)54-41(48)24-19-12-10-8-7-9-11-16-20-32(3)5-2/h25-26,32-37,39,42-44,46H,4-24,27-31H2,1-3H3,(H,49,50)/b26-25+/t32?,33-,34-,35+,36+,37+,39+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate has a molecular weight of 807.01 g/mol, XLogP of 7.28, 35 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate is sourced from PubChem (CID 156974079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).