[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H97N2O7P — CID 70679114

IUPAC[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
InChIInChI=1S/C47H97N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-33-36-39-46(51)48-44(42-56-57(53,54)55-41-40-49(4,5)6)47(52)45(50)38-35-32-29-27-26-28-31-34-37-43(2)3/h43-45,47,50,52H,7-42H2,1-6H3,(H-,48,51,53,54)/t44-,45+,47-/m0/s1
InChIKeyPXALBCATZKLJLS-BOPYQAQKSA-N
MW833.27 g/mol
LogP11.95
Rot. Bonds44

About [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 70679114) has the molecular formula C47H97N2O7P and a molecular weight of 833.27 g/mol. Its IUPAC name is [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID70679114
Molecular FormulaC47H97N2O7P
Molecular Weight833.27 g/mol
Exact Mass832.70
IUPAC Name[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
InChIInChI=1S/C47H97N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-33-36-39-46(51)48-44(42-56-57(53,54)55-41-40-49(4,5)6)47(52)45(50)38-35-32-29-27-26-28-31-34-37-43(2)3/h43-45,47,50,52H,7-42H2,1-6H3,(H-,48,51,53,54)/t44-,45+,47-/m0/s1
InChIKeyPXALBCATZKLJLS-BOPYQAQKSA-N
XLogP11.95
TPSA128.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.27
LogP ≤ 511.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-15-methyl-2-(pentacosanoylamino)hexadecyl] 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-(octadecanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679189
[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
[(2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52931153
[(2S,3R)-3-hydroxy-2-(pentadecanoylamino)nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134741326
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134760823
[3-hydroxy-2-(nonadecanoylamino)nonacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138290672

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 70679114) is [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCC(=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-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is PXALBCATZKLJLS-BOPYQAQKSA-N. The full InChI is InChI=1S/C47H97N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-33-36-39-46(51)48-44(42-56-57(53,54)55-41-40-49(4,5)6)47(52)45(50)38-35-32-29-27-26-28-31-34-37-43(2)3/h43-45,47,50,52H,7-42H2,1-6H3,(H-,48,51,53,54)/t44-,45+,47-/m0/s1.
What are the key properties of [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 833.27 g/mol, XLogP of 11.95, 44 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(pentacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 70679114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).