N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide

C46H83NO9 — CID 25117092

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCc1ccccc1
InChIInChI=1S/C46H83NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-34-41(50)47-38(36-55-46-45(54)44(53)43(52)40(35-48)56-46)42(51)39(49)33-29-28-32-37-30-25-24-26-31-37/h24-26,30-31,38-40,42-46,48-49,51-54H,2-23,27-29,32-36H2,1H3,(H,47,50)/t38-,39+,40+,42-,43-,44-,45+,46-/m0/s1
InChIKeyOYADOHGGVOCFTF-MHEZRALLSA-N
MW794.17 g/mol
LogP7.80
Rot. Bonds36

About N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide

N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide (PubChem CID 25117092) has the molecular formula C46H83NO9 and a molecular weight of 794.17 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide
PubChem CID25117092
Molecular FormulaC46H83NO9
Molecular Weight794.17 g/mol
Exact Mass793.61
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCc1ccccc1
InChIInChI=1S/C46H83NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-34-41(50)47-38(36-55-46-45(54)44(53)43(52)40(35-48)56-46)42(51)39(49)33-29-28-32-37-30-25-24-26-31-37/h24-26,30-31,38-40,42-46,48-49,51-54H,2-23,27-29,32-36H2,1H3,(H,47,50)/t38-,39+,40+,42-,43-,44-,45+,46-/m0/s1
InChIKeyOYADOHGGVOCFTF-MHEZRALLSA-N
XLogP7.80
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.17
LogP ≤ 57.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide (CID 25117092) is N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCc1ccccc1.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide?
The InChIKey is OYADOHGGVOCFTF-MHEZRALLSA-N. The full InChI is InChI=1S/C46H83NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-34-41(50)47-38(36-55-46-45(54)44(53)43(52)40(35-48)56-46)42(51)39(49)33-29-28-32-37-30-25-24-26-31-37/h24-26,30-31,38-40,42-46,48-49,51-54H,2-23,27-29,32-36H2,1H3,(H,47,50)/t38-,39+,40+,42-,43-,44-,45+,46-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide has a molecular weight of 794.17 g/mol, XLogP of 7.80, 36 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide is sourced from PubChem (CID 25117092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).