[(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C59H90O6 — CID 56936883

IUPAC[(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C59H90O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-28,30-32,34,36,38-41,43,56H,4-7,10,13-15,22-24,29,33,35,37,42,44-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,41-38-,43-40-/t56-/m1/s1
InChIKeyXCSKRPQKVBWIHN-SWTLYKMKSA-N
MW895.36 g/mol
LogP16.86
Rot. Bonds43

About [(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 56936883) has the molecular formula C59H90O6 and a molecular weight of 895.36 g/mol. Its IUPAC name is [(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID56936883
Molecular FormulaC59H90O6
Molecular Weight895.36 g/mol
Exact Mass894.67
IUPAC Name[(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C59H90O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-28,30-32,34,36,38-41,43,56H,4-7,10,13-15,22-24,29,33,35,37,42,44-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,41-38-,43-40-/t56-/m1/s1
InChIKeyXCSKRPQKVBWIHN-SWTLYKMKSA-N
XLogP16.86
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.36
LogP ≤ 516.86
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 [(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triolein
CID 5497163
Trilinolein
CID 5322095
2-Arachidonylglycerol
CID 5282280
Glyceryl Trierucate
CID 5463075
Polyoxyethylene dioleate
CID 5378708
(2S)-2,3-Dihydroxypropyl (5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoate
CID 16019980
Trilinolenin
CID 5462874
1,3-Diolein
CID 5497165
(1S)-1-(Hydroxymethyl)-2-((1-oxooctadecyl)oxy)ethyl (9Z,12Z)-9,12-octadecadienoate
CID 6441562
1,2-Dioleoyl-Sn-Glycerol
CID 9543716
Tripalmitolein
CID 9543989
1,3-Dipalmitoyl-2-oleoylglycerol
CID 11308890

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of [(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 56936883) is [(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of [(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is XCSKRPQKVBWIHN-SWTLYKMKSA-N. The full InChI is InChI=1S/C59H90O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-28,30-32,34,36,38-41,43,56H,4-7,10,13-15,22-24,29,33,35,37,42,44-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,41-38-,43-40-/t56-/m1/s1.
What are the key properties of [(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
[(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 895.36 g/mol, XLogP of 16.86, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 56936883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).