[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate

C46H75O11P — CID 156973370

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O
InChIInChI=1S/C46H75O11P/c1-3-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36-45(50)54-40-44(41-56-58(52,53)55-39-43(49)38-47)57-46(51)37-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35-42(2)48/h4-5,7-8,10-11,14-19,23,25-26,28,42-44,47-49H,3,6,9,12-13,20-22,24,27,29-41H2,1-2H3,(H,52,53)/b5-4-,8-7-,11-10-,17-14-,18-15-,19-16-,26-23-,28-25-/t42-,43-,44+/m0/s1
InChIKeySCRYDNJXEMTCOT-WMRUBGKMSA-N
MW835.07 g/mol
LogP10.19
Rot. Bonds38

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156973370) has the molecular formula C46H75O11P and a molecular weight of 835.07 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate
PubChem CID156973370
Molecular FormulaC46H75O11P
Molecular Weight835.07 g/mol
Exact Mass834.50
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O
InChIInChI=1S/C46H75O11P/c1-3-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36-45(50)54-40-44(41-56-58(52,53)55-39-43(49)38-47)57-46(51)37-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35-42(2)48/h4-5,7-8,10-11,14-19,23,25-26,28,42-44,47-49H,3,6,9,12-13,20-22,24,27,29-41H2,1-2H3,(H,52,53)/b5-4-,8-7-,11-10-,17-14-,18-15-,19-16-,26-23-,28-25-/t42-,43-,44+/m0/s1
InChIKeySCRYDNJXEMTCOT-WMRUBGKMSA-N
XLogP10.19
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.07
LogP ≤ 510.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate with MolForge

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Related Compounds

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 138116045
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-8,11,14,17-tetraenoyloxypropan-2-yl] docosa-7,10,13,16,19-pentaenoate
CID 163151759
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12,15-trienoate
CID 75228722
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
CID 138302558
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 138153329
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate
CID 156973162
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 52926706
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-6-enoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
CID 134763957
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate
CID 156971916
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-icosa-8,11,14,17-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
CID 163151249
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
CID 138178085
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
CID 138228406

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate (CID 156973370) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate?
The InChIKey is SCRYDNJXEMTCOT-WMRUBGKMSA-N. The full InChI is InChI=1S/C46H75O11P/c1-3-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36-45(50)54-40-44(41-56-58(52,53)55-39-43(49)38-47)57-46(51)37-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35-42(2)48/h4-5,7-8,10-11,14-19,23,25-26,28,42-44,47-49H,3,6,9,12-13,20-22,24,27,29-41H2,1-2H3,(H,52,53)/b5-4-,8-7-,11-10-,17-14-,18-15-,19-16-,26-23-,28-25-/t42-,43-,44+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 835.07 g/mol, XLogP of 10.19, 38 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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156973370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).