[(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate

C48H93NO6 — CID 99651045

IUPAC[(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C48H93NO6/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(53)49-45(42-50)48(55-44(4)52)46(54-43(3)51)40-38-36-34-32-30-18-16-14-12-10-8-6-2/h45-46,48,50H,5-42H2,1-4H3,(H,49,53)/t45-,46-,48+/m1/s1
InChIKeyXJRPTDNTEPSGLZ-PMBJUFARSA-N
MW780.27 g/mol
LogP13.80
Rot. Bonds43

About [(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate

[(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate (PubChem CID 99651045) has the molecular formula C48H93NO6 and a molecular weight of 780.27 g/mol. Its IUPAC name is [(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate
PubChem CID99651045
Molecular FormulaC48H93NO6
Molecular Weight780.27 g/mol
Exact Mass779.70
IUPAC Name[(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C48H93NO6/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(53)49-45(42-50)48(55-44(4)52)46(54-43(3)51)40-38-36-34-32-30-18-16-14-12-10-8-6-2/h45-46,48,50H,5-42H2,1-4H3,(H,49,53)/t45-,46-,48+/m1/s1
InChIKeyXJRPTDNTEPSGLZ-PMBJUFARSA-N
XLogP13.80
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.27
LogP ≤ 513.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate with MolForge

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Related Compounds

N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide
CID 139554578
[(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate
CID 90131833
(2-acetamido-1-hydroxyoctadecan-3-yl) acetate
CID 74051984
N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]nonadecanamide
CID 134748261
N-(1,3-dihydroxyheptadecan-2-yl)henicosanamide
CID 132994418
N-(1,3-dihydroxydocosan-2-yl)tridecanamide
CID 132994852
N-(1,3-dihydroxynonacosan-2-yl)hexadecanamide
CID 138272170
N-(1,3-dihydroxyicosan-2-yl)heptadecanamide
CID 21259878
N-(1,3-dihydroxypentacosan-2-yl)hexacosanamide
CID 138284441
N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide
CID 138123678
N-(1,3-dihydroxytetradecan-2-yl)nonadecanamide
CID 132994093
N-(1,3-dihydroxyhexadecan-2-yl)hexadecanamide
CID 18006680

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate (CID 99651045) is [(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate?
The InChIKey is XJRPTDNTEPSGLZ-PMBJUFARSA-N. The full InChI is InChI=1S/C48H93NO6/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(53)49-45(42-50)48(55-44(4)52)46(54-43(3)51)40-38-36-34-32-30-18-16-14-12-10-8-6-2/h45-46,48,50H,5-42H2,1-4H3,(H,49,53)/t45-,46-,48+/m1/s1.
What are the key properties of [(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate?
[(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate has a molecular weight of 780.27 g/mol, XLogP of 13.80, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate is sourced from PubChem (CID 99651045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).