[(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C42H84NO7P — CID 88644790

IUPAC[(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC=CC(=O)C(OCCCCCCCCCCCCCCCC)[C@H](CO)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-40(45)42(41(39-44)50-51(46,47)49-38-36-43(3,4)5)48-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h33,35,41-42,44H,6-32,34,36-39H2,1-5H3/t41-,42?/m0/s1
InChIKeyPVDPDKYJHAQNME-DYJLHVNUSA-N
MW746.11 g/mol
LogP11.03
Rot. Bonds40

About [(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88644790) has the molecular formula C42H84NO7P and a molecular weight of 746.11 g/mol. Its IUPAC name is [(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID88644790
Molecular FormulaC42H84NO7P
Molecular Weight746.11 g/mol
Exact Mass745.60
IUPAC Name[(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC=CC(=O)C(OCCCCCCCCCCCCCCCC)[C@H](CO)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-40(45)42(41(39-44)50-51(46,47)49-38-36-43(3,4)5)48-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h33,35,41-42,44H,6-32,34,36-39H2,1-5H3/t41-,42?/m0/s1
InChIKeyPVDPDKYJHAQNME-DYJLHVNUSA-N
XLogP11.03
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.11
LogP ≤ 511.03
H-Bond Donors ≤ 51
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)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 118663527
[(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
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
[(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88653645
[(2S)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87581874
[(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87317080
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
[(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779534
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 88644790) is [(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC=CC(=O)C(OCCCCCCCCCCCCCCCC)[C@H](CO)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is PVDPDKYJHAQNME-DYJLHVNUSA-N. The full InChI is InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-40(45)42(41(39-44)50-51(46,47)49-38-36-43(3,4)5)48-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h33,35,41-42,44H,6-32,34,36-39H2,1-5H3/t41-,42?/m0/s1.
What are the key properties of [(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 746.11 g/mol, XLogP of 11.03, 40 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88644790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).