N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

C58H107NO9 — CID 54582522

IUPACN-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCc2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C58H107NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-53(62)59-50(54(63)51(61)43-39-34-32-30-28-16-14-12-10-8-6-4-2)48-67-58-56(65)55(64)57(52(47-60)68-58)66-46-45-49-41-37-36-38-42-49/h36-38,41-42,50-52,54-58,60-61,63-65H,3-35,39-40,43-48H2,1-2H3,(H,59,62)/t50-,51+,52+,54-,55+,56+,57-,58-/m0/s1
InChIKeyMNPSQQWEENRWBQ-NDRZXRLISA-N
MW962.49 g/mol
LogP12.75
Rot. Bonds48

About N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide (PubChem CID 54582522) has the molecular formula C58H107NO9 and a molecular weight of 962.49 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
PubChem CID54582522
Molecular FormulaC58H107NO9
Molecular Weight962.49 g/mol
Exact Mass961.79
IUPAC NameN-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCc2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C58H107NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-53(62)59-50(54(63)51(61)43-39-34-32-30-28-16-14-12-10-8-6-4-2)48-67-58-56(65)55(64)57(52(47-60)68-58)66-46-45-49-41-37-36-38-42-49/h36-38,41-42,50-52,54-58,60-61,63-65H,3-35,39-40,43-48H2,1-2H3,(H,59,62)/t50-,51+,52+,54-,55+,56+,57-,58-/m0/s1
InChIKeyMNPSQQWEENRWBQ-NDRZXRLISA-N
XLogP12.75
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds48
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.49
LogP ≤ 512.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide (CID 54582522) is N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCc2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?
The InChIKey is MNPSQQWEENRWBQ-NDRZXRLISA-N. The full InChI is InChI=1S/C58H107NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-53(62)59-50(54(63)51(61)43-39-34-32-30-28-16-14-12-10-8-6-4-2)48-67-58-56(65)55(64)57(52(47-60)68-58)66-46-45-49-41-37-36-38-42-49/h36-38,41-42,50-52,54-58,60-61,63-65H,3-35,39-40,43-48H2,1-2H3,(H,59,62)/t50-,51+,52+,54-,55+,56+,57-,58-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?
N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide has a molecular weight of 962.49 g/mol, XLogP of 12.75, 48 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(2-phenylethoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide is sourced from PubChem (CID 54582522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).