[2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C75H132NO8P — CID 164507512

IUPAC[2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C75H132NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-58-60-62-64-66-68-75(78)84-73(72-83-85(79,80)82-70-69-76(3,4)5)71-81-74(77)67-65-63-61-59-57-55-53-51-49-47-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,31-32,34-35,37-38,40-41,43-44,73H,6-7,9,11-13,15,17-19,21,23-25,27,29-30,33,36,39,42,45-72H2,1-5H3/b10-8-,16-14-,22-20-,28-26-,32-31-,35-34-,38-37-,41-40-,44-43-
InChIKeyZUCWDFJDNDYCAS-RNPWHAJPSA-N
MW1206.85 g/mol
LogP22.25
Rot. Bonds64

About [2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164507512) has the molecular formula C75H132NO8P and a molecular weight of 1206.85 g/mol. Its IUPAC name is [2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164507512
Molecular FormulaC75H132NO8P
Molecular Weight1206.85 g/mol
Exact Mass1205.97
IUPAC Name[2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C75H132NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-58-60-62-64-66-68-75(78)84-73(72-83-85(79,80)82-70-69-76(3,4)5)71-81-74(77)67-65-63-61-59-57-55-53-51-49-47-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,31-32,34-35,37-38,40-41,43-44,73H,6-7,9,11-13,15,17-19,21,23-25,27,29-30,33,36,39,42,45-72H2,1-5H3/b10-8-,16-14-,22-20-,28-26-,32-31-,35-34-,38-37-,41-40-,44-43-
InChIKeyZUCWDFJDNDYCAS-RNPWHAJPSA-N
XLogP22.25
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds64
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.85
LogP ≤ 522.25
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 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

[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-henicosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134751279
[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138260517
[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134720564
[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134749506
[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922873
[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479369
[3-docosanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138176601
[(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134782103
[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134737707
[3-[(Z)-hexacos-15-enoyl]oxy-2-[(22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164501673
[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138159752
[(2R)-2-hexadecanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479063

Frequently Asked Questions

What is the IUPAC name of [2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164507512) is [2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 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\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZUCWDFJDNDYCAS-RNPWHAJPSA-N. The full InChI is InChI=1S/C75H132NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-58-60-62-64-66-68-75(78)84-73(72-83-85(79,80)82-70-69-76(3,4)5)71-81-74(77)67-65-63-61-59-57-55-53-51-49-47-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,31-32,34-35,37-38,40-41,43-44,73H,6-7,9,11-13,15,17-19,21,23-25,27,29-30,33,36,39,42,45-72H2,1-5H3/b10-8-,16-14-,22-20-,28-26-,32-31-,35-34-,38-37-,41-40-,44-43-.
What are the key properties of [2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1206.85 g/mol, XLogP of 22.25, 64 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164507512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).