[(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

C29H58NO7P — CID 118663527

IUPAC[(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCC=CC(=O)C(OP(=O)([O-])OCC[N+](C)(C)C)[C@@H](O)CO
InChIInChI=1S/C29H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(32)29(28(33)26-31)37-38(34,35)36-25-24-30(2,3)4/h22-23,28-29,31,33H,5-21,24-26H2,1-4H3/t28-,29?/m0/s1
InChIKeyRVMIMXRLQNMILW-XLTVJXRZSA-N
MW563.76 g/mol
LogP5.69
Rot. Bonds27

About [(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 118663527) has the molecular formula C29H58NO7P and a molecular weight of 563.76 g/mol. Its IUPAC name is [(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID118663527
Molecular FormulaC29H58NO7P
Molecular Weight563.76 g/mol
Exact Mass563.40
IUPAC Name[(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCC=CC(=O)C(OP(=O)([O-])OCC[N+](C)(C)C)[C@@H](O)CO
InChIInChI=1S/C29H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(32)29(28(33)26-31)37-38(34,35)36-25-24-30(2,3)4/h22-23,28-29,31,33H,5-21,24-26H2,1-4H3/t28-,29?/m0/s1
InChIKeyRVMIMXRLQNMILW-XLTVJXRZSA-N
XLogP5.69
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 71777232
[(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88644790
2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71777233
[(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87789705
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
[2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134776859
[(2R)-2-hydroxy-3-[(E)-octadec-4-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177469489
[(2S)-2-hydroperoxy-1-hydroxy-4-oxoicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87379410
[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88540289
[(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 163195465

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 118663527) is [(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCC=CC(=O)C(OP(=O)([O-])OCC[N+](C)(C)C)[C@@H](O)CO.
What is the InChIKey of [(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is RVMIMXRLQNMILW-XLTVJXRZSA-N. The full InChI is InChI=1S/C29H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(32)29(28(33)26-31)37-38(34,35)36-25-24-30(2,3)4/h22-23,28-29,31,33H,5-21,24-26H2,1-4H3/t28-,29?/m0/s1.
What are the key properties of [(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 563.76 g/mol, XLogP of 5.69, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 118663527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).