[(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

C28H58NO7P — CID 87581874

IUPAC[(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCC(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](CO)OC(C)=O
InChIInChI=1S/C28H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(28(25-30)35-26(2)31)36-37(32,33)34-24-23-29(3,4)5/h27-28,30H,6-25H2,1-5H3/t27?,28-/m0/s1
InChIKeyACKUUFYCPKMWQJ-CPRJBALCSA-N
MW551.75 g/mol
LogP6.14
Rot. Bonds26

About [(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87581874) has the molecular formula C28H58NO7P and a molecular weight of 551.75 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID87581874
Molecular FormulaC28H58NO7P
Molecular Weight551.75 g/mol
Exact Mass551.40
IUPAC Name[(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCC(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](CO)OC(C)=O
InChIInChI=1S/C28H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(28(25-30)35-26(2)31)36-37(32,33)34-24-23-29(3,4)5/h27-28,30H,6-25H2,1-5H3/t27?,28-/m0/s1
InChIKeyACKUUFYCPKMWQJ-CPRJBALCSA-N
XLogP6.14
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
[(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87317080
[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88540289
[(2S)-2-hydroperoxy-1-hydroxy-4-oxoicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87379410
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
[(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88644790
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374452
[(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88653645
[(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87456559
2-[[(2S)-1,2-dihydroxynonan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 90795347

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 87581874) is [(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCC(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](CO)OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ACKUUFYCPKMWQJ-CPRJBALCSA-N. The full InChI is InChI=1S/C28H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(28(25-30)35-26(2)31)36-37(32,33)34-24-23-29(3,4)5/h27-28,30H,6-25H2,1-5H3/t27?,28-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 551.75 g/mol, XLogP of 6.14, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87581874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).