N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide

C42H67NO9 — CID 25134807

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide (PubChem CID 25134807) has the molecular formula C42H67NO9 and a molecular weight of 730.00 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide
• PubChem CID: 25134807
• Molecular Formula: C42H67NO9
• Molecular Weight: 730.00 g/mol
• Exact Mass: 729.48
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C42H67NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-35(45)38(47)34(30-51-42-41(50)40(49)39(48)36(29-44)52-42)43-37(46)24-19-13-15-20-31-25-27-33(28-26-31)32-21-16-14-17-22-32/h14,16-17,21-22,25-28,34-36,38-42,44-45,47-50H,2-13,15,18-20,23-24,29-30H2,1H3,(H,43,46)/t34-,35+,36?,38-,39?,40?,41?,42?/m0/s1
• InChIKey: VATXXYXCFUBOJL-UFLWWSJCSA-N
• XLogP: 5.57
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.00
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide (CID 25134807) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide.

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

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCc1ccc(-c2ccccc2)cc1.

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

The InChIKey is VATXXYXCFUBOJL-UFLWWSJCSA-N. The full InChI is InChI=1S/C42H67NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-35(45)38(47)34(30-51-42-41(50)40(49)39(48)36(29-44)52-42)43-37(46)24-19-13-15-20-31-25-27-33(28-26-31)32-21-16-14-17-22-32/h14,16-17,21-22,25-28,34-36,38-42,44-45,47-50H,2-13,15,18-20,23-24,29-30H2,1H3,(H,43,46)/t34-,35+,36?,38-,39?,40?,41?,42?/m0/s1.

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide has a molecular weight of 730.00 g/mol, XLogP of 5.57, 27 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-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide is sourced from PubChem (CID 25134807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).