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

C59H109NO9 — CID 54584472

IUPACN-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCCc2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C59H109NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-46-54(63)60-51(55(64)52(62)45-39-34-32-30-28-16-14-12-10-8-6-4-2)49-68-59-57(66)56(65)58(53(48-61)69-59)67-47-41-44-50-42-37-36-38-43-50/h36-38,42-43,51-53,55-59,61-62,64-66H,3-35,39-41,44-49H2,1-2H3,(H,60,63)/t51-,52+,53+,55-,56+,57+,58-,59-/m0/s1
InChIKeySCXMSONCUVHGEW-KGHBESKYSA-N
MW976.52 g/mol
LogP13.14
Rot. Bonds49

About N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)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-(3-phenylpropoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide (PubChem CID 54584472) has the molecular formula C59H109NO9 and a molecular weight of 976.52 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)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-(3-phenylpropoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
PubChem CID54584472
Molecular FormulaC59H109NO9
Molecular Weight976.52 g/mol
Exact Mass975.81
IUPAC NameN-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCCc2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C59H109NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-46-54(63)60-51(55(64)52(62)45-39-34-32-30-28-16-14-12-10-8-6-4-2)49-68-59-57(66)56(65)58(53(48-61)69-59)67-47-41-44-50-42-37-36-38-43-50/h36-38,42-43,51-53,55-59,61-62,64-66H,3-35,39-41,44-49H2,1-2H3,(H,60,63)/t51-,52+,53+,55-,56+,57+,58-,59-/m0/s1
InChIKeySCXMSONCUVHGEW-KGHBESKYSA-N
XLogP13.14
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.52
LogP ≤ 513.14
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-(3-phenylpropoxy)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-(3-phenylpropoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide (CID 54584472) is N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)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-(3-phenylpropoxy)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-(3-phenylpropoxy)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](OCCCc2ccccc2)[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-(3-phenylpropoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?
The InChIKey is SCXMSONCUVHGEW-KGHBESKYSA-N. The full InChI is InChI=1S/C59H109NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-46-54(63)60-51(55(64)52(62)45-39-34-32-30-28-16-14-12-10-8-6-4-2)49-68-59-57(66)56(65)58(53(48-61)69-59)67-47-41-44-50-42-37-36-38-43-50/h36-38,42-43,51-53,55-59,61-62,64-66H,3-35,39-41,44-49H2,1-2H3,(H,60,63)/t51-,52+,53+,55-,56+,57+,58-,59-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)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-(3-phenylpropoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide has a molecular weight of 976.52 g/mol, XLogP of 13.14, 49 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-(3-phenylpropoxy)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide is sourced from PubChem (CID 54584472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).