[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

C47H70O5 — CID 53478483

IUPAC[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C47H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,45,48H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t45-/m0/s1
InChIKeyQRRZGBIDGYYNMO-KNNCRFDHSA-N
MW715.07 g/mol
LogP12.61
Rot. Bonds33

About [(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 53478483) has the molecular formula C47H70O5 and a molecular weight of 715.07 g/mol. Its IUPAC name is [(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

Compound Name[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
PubChem CID53478483
Molecular FormulaC47H70O5
Molecular Weight715.07 g/mol
Exact Mass714.52
IUPAC Name[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C47H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,45,48H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t45-/m0/s1
InChIKeyQRRZGBIDGYYNMO-KNNCRFDHSA-N
XLogP12.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.07
LogP ≤ 512.61
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 [(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
The IUPAC name of [(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (CID 53478483) is [(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.
What is the SMILES notation for [(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
The canonical SMILES for [(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC.
What is the InChIKey of [(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
The InChIKey is QRRZGBIDGYYNMO-KNNCRFDHSA-N. The full InChI is InChI=1S/C47H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,45,48H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t45-/m0/s1.
What are the key properties of [(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 715.07 g/mol, XLogP of 12.61, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 53478483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).