[(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C39H77N2O6P — CID 134756322

IUPAC[(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m0/s1
InChIKeyOSTFGWCEPKQUBR-ALIAMOLGSA-N
MW701.03 g/mol
LogP9.55
Rot. Bonds35

About [(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134756322) has the molecular formula C39H77N2O6P and a molecular weight of 701.03 g/mol. Its IUPAC name is [(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134756322
Molecular FormulaC39H77N2O6P
Molecular Weight701.03 g/mol
Exact Mass700.55
IUPAC Name[(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m0/s1
InChIKeyOSTFGWCEPKQUBR-ALIAMOLGSA-N
XLogP9.55
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.03
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[(4E,8E)-2-(hexacosanoylamino)-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138289241
[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138168757
[(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138241362
[(4E,8E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138246208
[(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138285261
[(4E,8E,12E)-3-hydroxy-2-(tetracontanoylamino)docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138164882
[(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138124626
[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)tetracosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138249897
[(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)hexacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138208257
[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138307029
[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138295081
[(2S,3R,4E,8E)-2-(henicosanoylamino)-3-hydroxytetradeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134760708

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134756322) is [(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is OSTFGWCEPKQUBR-ALIAMOLGSA-N. The full InChI is InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+/t37-,38+/m0/s1.
What are the key properties of [(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 701.03 g/mol, XLogP of 9.55, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134756322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).