[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C58H84NO12P — CID 10534046

IUPAC[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C58H84NO12P/c1-5-6-7-8-9-10-11-12-13-14-15-16-29-38-54(60)70-52(46-69-72(61,62)68-40-39-59(2,3)4)45-67-58-57(66-44-51-36-27-20-28-37-51)56(65-43-50-34-25-19-26-35-50)55(64-42-49-32-23-18-24-33-49)53(71-58)47-63-41-48-30-21-17-22-31-48/h17-28,30-37,52-53,55-58H,5-16,29,38-47H2,1-4H3/t52-,53+,55+,56-,57+,58+/m0/s1
InChIKeyVHBLYJSLTIELIY-VJBMAPMWSA-N
MW1018.28 g/mol
LogP11.30
Rot. Bonds38

About [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10534046) has the molecular formula C58H84NO12P and a molecular weight of 1018.28 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10534046
Molecular FormulaC58H84NO12P
Molecular Weight1018.28 g/mol
Exact Mass1017.57
IUPAC Name[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C58H84NO12P/c1-5-6-7-8-9-10-11-12-13-14-15-16-29-38-54(60)70-52(46-69-72(61,62)68-40-39-59(2,3)4)45-67-58-57(66-44-51-36-27-20-28-37-51)56(65-43-50-34-25-19-26-35-50)55(64-42-49-32-23-18-24-33-49)53(71-58)47-63-41-48-30-21-17-22-31-48/h17-28,30-37,52-53,55-58H,5-16,29,38-47H2,1-4H3/t52-,53+,55+,56-,57+,58+/m0/s1
InChIKeyVHBLYJSLTIELIY-VJBMAPMWSA-N
XLogP11.30
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.28
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate
CID 59819498
[(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
CID 10581957
[(2S)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
CID 10606107
[(2R,3S,4S,5R,6R)-6-octoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10996201
[(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 56595436
[(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate
CID 11263367
(2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165298477
(2-dodecanoyloxy-3-nonadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165277342
(2-decanoyloxy-3-hexadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138304415
(2-octadecanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165216714
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779323
(3-hexadecoxy-2-pentacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138256444

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 10534046) is [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VHBLYJSLTIELIY-VJBMAPMWSA-N. The full InChI is InChI=1S/C58H84NO12P/c1-5-6-7-8-9-10-11-12-13-14-15-16-29-38-54(60)70-52(46-69-72(61,62)68-40-39-59(2,3)4)45-67-58-57(66-44-51-36-27-20-28-37-51)56(65-43-50-34-25-19-26-35-50)55(64-42-49-32-23-18-24-33-49)53(71-58)47-63-41-48-30-21-17-22-31-48/h17-28,30-37,52-53,55-58H,5-16,29,38-47H2,1-4H3/t52-,53+,55+,56-,57+,58+/m0/s1.
What are the key properties of [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1018.28 g/mol, XLogP of 11.30, 38 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10534046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).