[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate

C76H124O6 — CID 165218735

IUPAC[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C76H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-50-48-45-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-28,31-32,34-35,37-38,40-41,43-45,48,73H,4-6,8-9,11-15,22-24,29-30,33,36,39,42,46-47,49-72H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,35-34-,38-37-,41-40-,44-43-,48-45-
InChIKeyGVMPBPWEKDUJAT-RPOMMMOZSA-N
MW1133.82 g/mol
LogP23.49
Rot. Bonds60

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate (PubChem CID 165218735) has the molecular formula C76H124O6 and a molecular weight of 1133.82 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate.

Molecular Properties

Compound Name[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate
PubChem CID165218735
Molecular FormulaC76H124O6
Molecular Weight1133.82 g/mol
Exact Mass1132.94
IUPAC Name[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C76H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-50-48-45-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-28,31-32,34-35,37-38,40-41,43-45,48,73H,4-6,8-9,11-15,22-24,29-30,33,36,39,42,46-47,49-72H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,35-34-,38-37-,41-40-,44-43-,48-45-
InChIKeyGVMPBPWEKDUJAT-RPOMMMOZSA-N
XLogP23.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.82
LogP ≤ 523.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate with MolForge

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Related Compounds

[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate
CID 131760073
[3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 165285681
[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-docos-11-enoate
CID 56940658
[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
CID 165263284
[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-nonadecanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
CID 165243210
[2-nonadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate
CID 165265137
[2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] triacontanoate
CID 165325851
[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate
CID 165203617
[2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
CID 165274363
[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-tetracosanoyloxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
CID 165297470
[3-dodecanoyloxy-2-[(Z)-hexadec-7-enoyl]oxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate
CID 138156434
[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoate
CID 165193402

Frequently Asked Questions

What is the IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate?
The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate (CID 165218735) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate.
What is the SMILES notation for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate?
The canonical SMILES for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate 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\CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.
What is the InChIKey of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate?
The InChIKey is GVMPBPWEKDUJAT-RPOMMMOZSA-N. The full InChI is InChI=1S/C76H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-50-48-45-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-28,31-32,34-35,37-38,40-41,43-45,48,73H,4-6,8-9,11-15,22-24,29-30,33,36,39,42,46-47,49-72H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,35-34-,38-37-,41-40-,44-43-,48-45-.
What are the key properties of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate?
[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate has a molecular weight of 1133.82 g/mol, XLogP of 23.49, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoate is sourced from PubChem (CID 165218735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).