[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H74NO8P — CID 134722377

IUPAC[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C48H74NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-28-19-17-15-13-11-9-7-2/h8-11,13-17,19-21,23-24,26-28,30-33,35,46H,6-7,12,18,22,25,29,34,36-45H2,1-5H3/b10-8+,11-9+,15-13+,16-14+,19-17+,21-20+,24-23+,27-26+,31-28+,32-30+,35-33+
InChIKeyBUCIOPDXLNRERO-KOSAAEKCSA-N
MW824.09 g/mol
LogP11.27
Rot. Bonds35

About [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134722377) has the molecular formula C48H74NO8P and a molecular weight of 824.09 g/mol. Its IUPAC name is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134722377
Molecular FormulaC48H74NO8P
Molecular Weight824.09 g/mol
Exact Mass823.52
IUPAC Name[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C48H74NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-28-19-17-15-13-11-9-7-2/h8-11,13-17,19-21,23-24,26-28,30-33,35,46H,6-7,12,18,22,25,29,34,36-45H2,1-5H3/b10-8+,11-9+,15-13+,16-14+,19-17+,21-20+,24-23+,27-26+,31-28+,32-30+,35-33+
InChIKeyBUCIOPDXLNRERO-KOSAAEKCSA-N
XLogP11.27
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.09
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134744095
[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134749746
[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134729127
[3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134762490
[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134772183
[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134727766
[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164502463
[3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134766703
[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134774916
[(2R)-2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778990
[3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164500668
[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134782860

Frequently Asked Questions

What is the IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134722377) is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BUCIOPDXLNRERO-KOSAAEKCSA-N. The full InChI is InChI=1S/C48H74NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-28-19-17-15-13-11-9-7-2/h8-11,13-17,19-21,23-24,26-28,30-33,35,46H,6-7,12,18,22,25,29,34,36-45H2,1-5H3/b10-8+,11-9+,15-13+,16-14+,19-17+,21-20+,24-23+,27-26+,31-28+,32-30+,35-33+.
What are the key properties of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 824.09 g/mol, XLogP of 11.27, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134722377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).