[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate

C51H96N3O16P — CID 172897738

IUPAC[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCc1cn(CCOCCOCCO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)nn1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H96N3O16P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-46(56)66-41-44(69-47(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-68-71(61,62)67-33-31-43-39-54(53-52-43)32-34-63-35-36-64-37-38-65-51-50(60)49(59)48(58)45(40-55)70-51/h39,44-45,48-51,55,58-60H,3-38,40-42H2,1-2H3,(H,61,62)/t44-,45+,48+,49-,50+,51-/m1/s1
InChIKeyYRPNYHNHJXXCNY-UEHQNJFMSA-N
MW1038.31 g/mol
LogP8.22
Rot. Bonds49

About [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate (PubChem CID 172897738) has the molecular formula C51H96N3O16P and a molecular weight of 1038.31 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate
PubChem CID172897738
Molecular FormulaC51H96N3O16P
Molecular Weight1038.31 g/mol
Exact Mass1037.65
IUPAC Name[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCc1cn(CCOCCOCCO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)nn1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H96N3O16P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-46(56)66-41-44(69-47(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-68-71(61,62)67-33-31-43-39-54(53-52-43)32-34-63-35-36-64-37-38-65-51-50(60)49(59)48(58)45(40-55)70-51/h39,44-45,48-51,55,58-60H,3-38,40-42H2,1-2H3,(H,61,62)/t44-,45+,48+,49-,50+,51-/m1/s1
InChIKeyYRPNYHNHJXXCNY-UEHQNJFMSA-N
XLogP8.22
TPSA256.91 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds49
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.31
LogP ≤ 58.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 59819483
(2S,3S,4S,5S,6R)-2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139212609
2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate
CID 59819482
2-[[(2R)-3-hexadecanoyloxy-2-[12-(4-octyltriazol-1-yl)dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102156978
[(2R)-2-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 134732588
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate
CID 134781065
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 134163613
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentacosanoate
CID 134729880
[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
CID 134760261
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
CID 10033158
[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 133017729

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate?
The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate (CID 172897738) is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCc1cn(CCOCCOCCO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)nn1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate?
The InChIKey is YRPNYHNHJXXCNY-UEHQNJFMSA-N. The full InChI is InChI=1S/C51H96N3O16P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-46(56)66-41-44(69-47(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-68-71(61,62)67-33-31-43-39-54(53-52-43)32-34-63-35-36-64-37-38-65-51-50(60)49(59)48(58)45(40-55)70-51/h39,44-45,48-51,55,58-60H,3-38,40-42H2,1-2H3,(H,61,62)/t44-,45+,48+,49-,50+,51-/m1/s1.
What are the key properties of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate?
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate has a molecular weight of 1038.31 g/mol, XLogP of 8.22, 49 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 172897738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).