[3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C85H140O17P2 — CID 138144034

IUPAC[3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C85H140O17P2/c1-5-9-13-17-21-25-29-33-36-38-39-41-44-47-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-42-35-31-27-23-19-15-11-7-3)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-45-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-46-43-40-37-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-37,39,41-42,47,50,52,56,58,62,79-81,86H,5-8,12,16-20,24,28-32,38,40,43-46,48-49,51,53-55,57,59-61,63-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,36-33-,37-34-,41-39-,42-35-,50-47-,56-52-,62-58-
InChIKeyDJIQXXGXBYLNKM-XGVYSXSOSA-N
MW1495.99 g/mol
LogP23.22
Rot. Bonds73

About [3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138144034) has the molecular formula C85H140O17P2 and a molecular weight of 1495.99 g/mol. Its IUPAC name is [3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID138144034
Molecular FormulaC85H140O17P2
Molecular Weight1495.99 g/mol
Exact Mass1494.96
IUPAC Name[3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C85H140O17P2/c1-5-9-13-17-21-25-29-33-36-38-39-41-44-47-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-42-35-31-27-23-19-15-11-7-3)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-45-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-46-43-40-37-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-37,39,41-42,47,50,52,56,58,62,79-81,86H,5-8,12,16-20,24,28-32,38,40,43-46,48-49,51,53-55,57,59-61,63-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,36-33-,37-34-,41-39-,42-35-,50-47-,56-52-,62-58-
InChIKeyDJIQXXGXBYLNKM-XGVYSXSOSA-N
XLogP23.22
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds73
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001495.99
LogP ≤ 523.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate with MolForge

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Related Compounds

[3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 138148430
[(2R)-3-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 131767904
[2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 138136128
[(2R)-3-[[(2S)-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 131769734
[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 138245088
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-11-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 131768333
[3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138314732
[2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 138261145
[3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 138172086
[(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CID 131767614
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[[(2S)-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 131768149
[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[[3-[[2-hexadecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138163936

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138144034) is [3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of [3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is DJIQXXGXBYLNKM-XGVYSXSOSA-N. The full InChI is InChI=1S/C85H140O17P2/c1-5-9-13-17-21-25-29-33-36-38-39-41-44-47-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-42-35-31-27-23-19-15-11-7-3)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-45-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-46-43-40-37-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-37,39,41-42,47,50,52,56,58,62,79-81,86H,5-8,12,16-20,24,28-32,38,40,43-46,48-49,51,53-55,57,59-61,63-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,36-33-,37-34-,41-39-,42-35-,50-47-,56-52-,62-58-.
What are the key properties of [3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
[3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 1495.99 g/mol, XLogP of 23.22, 73 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[2-hexadecanoyloxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138144034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).