2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H85NO9P+ — CID 156997343

IUPAC2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-28-32-37-51-39-41(40-53-55(49,50)52-38-36-45(3,4)5)54-44(48)35-31-27-24-26-30-34-43(47)42(46)33-29-25-13-11-9-7-2/h17-18,25,29,32,37,41-43,46-47H,6-16,19-24,26-28,30-31,33-36,38-40H2,1-5H3/p+1/b18-17-,29-25-,37-32+/t41-,42+,43+/m1/s1
InChIKeyZLVDUYKIQHEZPO-GQTFWXDWSA-O
MW803.14 g/mol
LogP10.89
Rot. Bonds40

About 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156997343) has the molecular formula C44H85NO9P+ and a molecular weight of 803.14 g/mol. Its IUPAC name is 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID156997343
Molecular FormulaC44H85NO9P+
Molecular Weight803.14 g/mol
Exact Mass802.60
IUPAC Name2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-28-32-37-51-39-41(40-53-55(49,50)52-38-36-45(3,4)5)54-44(48)35-31-27-24-26-30-34-43(47)42(46)33-29-25-13-11-9-7-2/h17-18,25,29,32,37,41-43,46-47H,6-16,19-24,26-28,30-31,33-36,38-40H2,1-5H3/p+1/b18-17-,29-25-,37-32+/t41-,42+,43+/m1/s1
InChIKeyZLVDUYKIQHEZPO-GQTFWXDWSA-O
XLogP10.89
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.14
LogP ≤ 510.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-hexadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134732786
2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53480784
2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134744321
2-[hydroxy-[(2R)-3-octadec-1-enoxy-2-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 123476932
2-[[3-[(Z)-hexadec-1-enoxy]-2-[(E)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11764092
2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134772265
2-[hydroxy-[3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 23267166
2-[[2-hexadecanoyloxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 53480736
2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53480814
2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719624
2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134751881
2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923993

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156997343) is 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZLVDUYKIQHEZPO-GQTFWXDWSA-O. The full InChI is InChI=1S/C44H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-28-32-37-51-39-41(40-53-55(49,50)52-38-36-45(3,4)5)54-44(48)35-31-27-24-26-30-34-43(47)42(46)33-29-25-13-11-9-7-2/h17-18,25,29,32,37,41-43,46-47H,6-16,19-24,26-28,30-31,33-36,38-40H2,1-5H3/p+1/b18-17-,29-25-,37-32+/t41-,42+,43+/m1/s1.
What are the key properties of 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 803.14 g/mol, XLogP of 10.89, 40 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156997343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).