[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H97N2O8P — CID 70679165

IUPAC[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
InChIInChI=1S/C47H97N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(51)47(53)48-43(41-57-58(54,55)56-40-39-49(4,5)6)46(52)44(50)37-34-31-28-26-25-27-30-33-36-42(2)3/h42-46,50-52H,7-41H2,1-6H3,(H-,48,53,54,55)/t43-,44+,45?,46-/m0/s1
InChIKeyVNGVYDUINJVBDL-MSIKBXLWSA-N
MW849.27 g/mol
LogP10.92
Rot. Bonds44

About [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 70679165) has the molecular formula C47H97N2O8P and a molecular weight of 849.27 g/mol. Its IUPAC name is [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID70679165
Molecular FormulaC47H97N2O8P
Molecular Weight849.27 g/mol
Exact Mass848.70
IUPAC Name[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
InChIInChI=1S/C47H97N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(51)47(53)48-43(41-57-58(54,55)56-40-39-49(4,5)6)46(52)44(50)37-34-31-28-26-25-27-30-33-36-42(2)3/h42-46,50-52H,7-41H2,1-6H3,(H-,48,53,54,55)/t43-,44+,45?,46-/m0/s1
InChIKeyVNGVYDUINJVBDL-MSIKBXLWSA-N
XLogP10.92
TPSA148.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.27
LogP ≤ 510.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679106
[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679114
[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679189
[(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679187
[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679175
[2-(henicosanoylamino)-3-hydroxyhenicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133040471
[3-hydroxy-2-(pentadecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133040649
[3-hydroxy-2-(tricosanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138160820
[2-(henicosanoylamino)-3-hydroxyoctacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138214541
[2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133039935
[3-hydroxy-2-(nonacosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138281442
[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134749583

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 70679165) is [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VNGVYDUINJVBDL-MSIKBXLWSA-N. The full InChI is InChI=1S/C47H97N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(51)47(53)48-43(41-57-58(54,55)56-40-39-49(4,5)6)46(52)44(50)37-34-31-28-26-25-27-30-33-36-42(2)3/h42-46,50-52H,7-41H2,1-6H3,(H-,48,53,54,55)/t43-,44+,45?,46-/m0/s1.
What are the key properties of [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 849.27 g/mol, XLogP of 10.92, 44 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 70679165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).