2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C46H79NO10P+ — CID 156996241

IUPAC2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCc1oc(CCC)c(C)c1C
InChIInChI=1S/C46H78NO10P/c1-8-10-11-12-13-14-15-19-24-30-41(48)31-25-20-18-23-27-33-45(49)53-37-42(38-55-58(51,52)54-36-35-47(5,6)7)56-46(50)34-28-22-17-16-21-26-32-44-40(4)39(3)43(57-44)29-9-2/h13-14,18-20,24-25,31,41-42,48H,8-12,15-17,21-23,26-30,32-38H2,1-7H3/p+1/b14-13-,20-18+,24-19-,31-25-/t41?,42-/m1/s1
InChIKeyAZHUIUQEUNRKNI-DADFNCOWSA-O
MW837.11 g/mol
LogP10.53
Rot. Bonds35

About 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996241) has the molecular formula C46H79NO10P+ and a molecular weight of 837.11 g/mol. Its IUPAC name is 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID156996241
Molecular FormulaC46H79NO10P+
Molecular Weight837.11 g/mol
Exact Mass836.54
IUPAC Name2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCc1oc(CCC)c(C)c1C
InChIInChI=1S/C46H78NO10P/c1-8-10-11-12-13-14-15-19-24-30-41(48)31-25-20-18-23-27-33-45(49)53-37-42(38-55-58(51,52)54-36-35-47(5,6)7)56-46(50)34-28-22-17-16-21-26-32-44-40(4)39(3)43(57-44)29-9-2/h13-14,18-20,24-25,31,41-42,48H,8-12,15-17,21-23,26-30,32-38H2,1-7H3/p+1/b14-13-,20-18+,24-19-,31-25-/t41?,42-/m1/s1
InChIKeyAZHUIUQEUNRKNI-DADFNCOWSA-O
XLogP10.53
TPSA141.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.11
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

2-[[(2R)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996025
2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156995605
2-[[(2R)-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996207
2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156995769
2-[[(2R)-2-[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996571
2-[[(2R)-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156995905
2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996601
2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156990839
2-[hydroxy-[(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156990843
2-[[(2R)-3-hexadecanoyloxy-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156989606
2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156989399
[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156996022

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996241) is 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCc1oc(CCC)c(C)c1C.
What is the InChIKey of 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is AZHUIUQEUNRKNI-DADFNCOWSA-O. The full InChI is InChI=1S/C46H78NO10P/c1-8-10-11-12-13-14-15-19-24-30-41(48)31-25-20-18-23-27-33-45(49)53-37-42(38-55-58(51,52)54-36-35-47(5,6)7)56-46(50)34-28-22-17-16-21-26-32-44-40(4)39(3)43(57-44)29-9-2/h13-14,18-20,24-25,31,41-42,48H,8-12,15-17,21-23,26-30,32-38H2,1-7H3/p+1/b14-13-,20-18+,24-19-,31-25-/t41?,42-/m1/s1.
What are the key properties of 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 837.11 g/mol, XLogP of 10.53, 35 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).