[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C46H73O10P — CID 134765073

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=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/CCCCC
InChIInChI=1S/C46H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,43-44,47-48H,3-4,6,8-10,15-16,21-22,27-28,33-42H2,1-2H3,(H,51,52)/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+/t43-,44+/m0/s1
InChIKeyRSZOJWKZSGJHLN-GUTRXVDXSA-N
MW817.05 g/mol
LogP11.00
Rot. Bonds37

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

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 134765073) has the molecular formula C46H73O10P and a molecular weight of 817.05 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
PubChem CID134765073
Molecular FormulaC46H73O10P
Molecular Weight817.05 g/mol
Exact Mass816.49
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=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/CCCCC
InChIInChI=1S/C46H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,43-44,47-48H,3-4,6,8-10,15-16,21-22,27-28,33-42H2,1-2H3,(H,51,52)/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+/t43-,44+/m0/s1
InChIKeyRSZOJWKZSGJHLN-GUTRXVDXSA-N
XLogP11.00
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.05
LogP ≤ 511.00
H-Bond Donors ≤ 53
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-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate with MolForge

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Related Compounds

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 52926935
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
CID 134744982
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 134755375
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 52927104
[(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
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-docos-13-enoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
CID 138252812
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
CID 134736891
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
CID 138263672
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
CID 138136335
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 52927067
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 138249264
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] docosanoate
CID 52926685

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 134765073) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=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/CCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
The InChIKey is RSZOJWKZSGJHLN-GUTRXVDXSA-N. The full InChI is InChI=1S/C46H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,43-44,47-48H,3-4,6,8-10,15-16,21-22,27-28,33-42H2,1-2H3,(H,51,52)/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+/t43-,44+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 817.05 g/mol, XLogP of 11.00, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134765073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).