[(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C59H88O6 — CID 131766023

IUPAC[(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C59H88O6/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/h7-12,16-21,25-28,30-32,34,36,38-41,43,56H,4-6,13-15,22-24,29,33,35,37,42,44-55H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,41-38-,43-40-/t56-/m0/s1
InChIKeyWQKMYDTWATUDSH-QNFKDGTCSA-N
MW893.35 g/mol
LogP16.64
Rot. Bonds42

About [(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 131766023) has the molecular formula C59H88O6 and a molecular weight of 893.35 g/mol. Its IUPAC name is [(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID131766023
Molecular FormulaC59H88O6
Molecular Weight893.35 g/mol
Exact Mass892.66
IUPAC Name[(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C59H88O6/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/h7-12,16-21,25-28,30-32,34,36,38-41,43,56H,4-6,13-15,22-24,29,33,35,37,42,44-55H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,41-38-,43-40-/t56-/m0/s1
InChIKeyWQKMYDTWATUDSH-QNFKDGTCSA-N
XLogP16.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.35
LogP ≤ 516.64
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 131766023) is [(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of [(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is WQKMYDTWATUDSH-QNFKDGTCSA-N. The full InChI is InChI=1S/C59H88O6/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/h7-12,16-21,25-28,30-32,34,36,38-41,43,56H,4-6,13-15,22-24,29,33,35,37,42,44-55H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,41-38-,43-40-/t56-/m0/s1.
What are the key properties of [(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
[(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 893.35 g/mol, XLogP of 16.64, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 131766023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).