[(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C49H94NO8P — CID 134772656

IUPAC[(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C49H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-21-19-17-15-13-11-9-7-2/h13,15,19,21,47H,6-12,14,16-18,20,22-46H2,1-5H3/b15-13+,21-19+/t47-/m0/s1
InChIKeyVDKVHBYXXGMMST-TXISDGAKSA-N
MW856.26 g/mol
LogP13.67
Rot. Bonds45

About [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134772656) has the molecular formula C49H94NO8P and a molecular weight of 856.26 g/mol. Its IUPAC name is [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134772656
Molecular FormulaC49H94NO8P
Molecular Weight856.26 g/mol
Exact Mass855.67
IUPAC Name[(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C49H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-21-19-17-15-13-11-9-7-2/h13,15,19,21,47H,6-12,14,16-18,20,22-46H2,1-5H3/b15-13+,21-19+/t47-/m0/s1
InChIKeyVDKVHBYXXGMMST-TXISDGAKSA-N
XLogP13.67
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.26
LogP ≤ 513.67
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 [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 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)-3-docosanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923451
[(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
[(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 [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134772656) is [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VDKVHBYXXGMMST-TXISDGAKSA-N. The full InChI is InChI=1S/C49H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-21-19-17-15-13-11-9-7-2/h13,15,19,21,47H,6-12,14,16-18,20,22-46H2,1-5H3/b15-13+,21-19+/t47-/m0/s1.
What are the key properties of [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 856.26 g/mol, XLogP of 13.67, 45 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134772656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).