[1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate

C59H86O5 — CID 164500397

IUPAC[1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C59H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-54-59(62)64-57(55-60)56-63-58(61)53-51-49-47-45-43-41-39-37-35-33-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-25,27-28,30-31,33-34,36-37,39-40,42-43,45-46,48,57,60H,3-4,9-10,15-16,21-22,26,29,32,35,38,41,44,47,49-56H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,28-27-,31-30-,33-24-,36-34-,39-37-,42-40-,45-43-,48-46-
InChIKeyZGEDCHMSWWZCCK-AGYYNWFPSA-N
MW875.33 g/mol
LogP16.40
Rot. Bonds41

About [1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate

[1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate (PubChem CID 164500397) has the molecular formula C59H86O5 and a molecular weight of 875.33 g/mol. Its IUPAC name is [1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate.

Molecular Properties

Compound Name[1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
PubChem CID164500397
Molecular FormulaC59H86O5
Molecular Weight875.33 g/mol
Exact Mass874.65
IUPAC Name[1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C59H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-54-59(62)64-57(55-60)56-63-58(61)53-51-49-47-45-43-41-39-37-35-33-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-25,27-28,30-31,33-34,36-37,39-40,42-43,45-46,48,57,60H,3-4,9-10,15-16,21-22,26,29,32,35,38,41,44,47,49-56H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,28-27-,31-30-,33-24-,36-34-,39-37-,42-40-,45-43-,48-46-
InChIKeyZGEDCHMSWWZCCK-AGYYNWFPSA-N
XLogP16.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.33
LogP ≤ 516.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate with MolForge

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Related Compounds

[1-hydroxy-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 138119755
[(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] icosa-5,8,11,14,17-pentaenoate
CID 162869873
[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 53478505
[(2S)-1-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
CID 134769685
[(2S)-1-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 134775027
[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 138304346
[3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 14275413
[3-hydroxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropyl] (29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoate
CID 164500703
[1-hydroxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate
CID 164503645
(3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate
CID 53422221
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 53478319
[1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropan-2-yl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoate
CID 164509334

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?
The IUPAC name of [1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate (CID 164500397) is [1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate.
What is the SMILES notation for [1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?
The canonical SMILES for [1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of [1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?
The InChIKey is ZGEDCHMSWWZCCK-AGYYNWFPSA-N. The full InChI is InChI=1S/C59H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-54-59(62)64-57(55-60)56-63-58(61)53-51-49-47-45-43-41-39-37-35-33-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-25,27-28,30-31,33-34,36-37,39-40,42-43,45-46,48,57,60H,3-4,9-10,15-16,21-22,26,29,32,35,38,41,44,47,49-56H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,28-27-,31-30-,33-24-,36-34-,39-37-,42-40-,45-43-,48-46-.
What are the key properties of [1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?
[1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate has a molecular weight of 875.33 g/mol, XLogP of 16.40, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate is sourced from PubChem (CID 164500397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).