[(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H90NO8P — CID 52923451

IUPAC[(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C47H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h13,15,19,21,45H,6-12,14,16-18,20,22-44H2,1-5H3/b15-13-,21-19-/t45-/m1/s1
InChIKeyXJETVGYWUXKOKV-QAVDAQPVSA-N
MW828.21 g/mol
LogP12.89
Rot. Bonds43

About [(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 52923451) has the molecular formula C47H90NO8P and a molecular weight of 828.21 g/mol. Its IUPAC name is [(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID52923451
Molecular FormulaC47H90NO8P
Molecular Weight828.21 g/mol
Exact Mass827.64
IUPAC Name[(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C47H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h13,15,19,21,45H,6-12,14,16-18,20,22-44H2,1-5H3/b15-13-,21-19-/t45-/m1/s1
InChIKeyXJETVGYWUXKOKV-QAVDAQPVSA-N
XLogP12.89
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.21
LogP ≤ 512.89
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 [(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2R)-3-[(13E,16E)-docosa-13,16-dienoyl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134734216
[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138158015
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922218
[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134782481
[(2R)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922583
[(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134772656
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922539
[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922473
[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138194478
[(2R)-3-icosanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923067
[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134756759
[(2S)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134729469

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 52923451) is [(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is XJETVGYWUXKOKV-QAVDAQPVSA-N. The full InChI is InChI=1S/C47H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h13,15,19,21,45H,6-12,14,16-18,20,22-44H2,1-5H3/b15-13-,21-19-/t45-/m1/s1.
What are the key properties of [(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 828.21 g/mol, XLogP of 12.89, 43 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 52923451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).