9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide

C47H75NO11 — CID 90337179

About 9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide

9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide (PubChem CID 90337179) has the molecular formula C47H75NO11 and a molecular weight of 830.11 g/mol. Its IUPAC name is 9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide.

Molecular Properties

• Compound Name: 9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide
• PubChem CID: 90337179
• Molecular Formula: C47H75NO11
• Molecular Weight: 830.11 g/mol
• Exact Mass: 829.53
• IUPAC Name: 9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCOCc1cccc(C(=O)c2ccccc2)c1
• InChI: InChI=1S/C47H75NO11/c1-2-3-4-5-6-7-8-9-10-11-14-20-28-39(50)43(53)38(34-58-47-46(56)45(55)44(54)40(32-49)59-47)48-41(51)29-21-15-12-13-16-22-30-57-33-35-24-23-27-37(31-35)42(52)36-25-18-17-19-26-36/h17-19,23-27,31,38-40,43-47,49-50,53-56H,2-16,20-22,28-30,32-34H2,1H3,(H,48,51)/t38-,39+,40?,43-,44?,45?,46?,47?/m0/s1
• InChIKey: PJIOTXFCOJEOFS-HKOORKFBSA-N
• XLogP: 6.28
• TPSA: 195.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	830.11
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide?

The IUPAC name of 9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide (CID 90337179) is 9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide.

What is the SMILES notation for 9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide?

The canonical SMILES for 9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCOCc1cccc(C(=O)c2ccccc2)c1.

What is the InChIKey of 9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide?

The InChIKey is PJIOTXFCOJEOFS-HKOORKFBSA-N. The full InChI is InChI=1S/C47H75NO11/c1-2-3-4-5-6-7-8-9-10-11-14-20-28-39(50)43(53)38(34-58-47-46(56)45(55)44(54)40(32-49)59-47)48-41(51)29-21-15-12-13-16-22-30-57-33-35-24-23-27-37(31-35)42(52)36-25-18-17-19-26-36/h17-19,23-27,31,38-40,43-47,49-50,53-56H,2-16,20-22,28-30,32-34H2,1H3,(H,48,51)/t38-,39+,40?,43-,44?,45?,46?,47?/m0/s1.

What are the key properties of 9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide?

9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide has a molecular weight of 830.11 g/mol, XLogP of 6.28, 33 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3-benzoylphenyl)methoxy]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]nonanamide is sourced from PubChem (CID 90337179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).