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

C41H81NO9 — CID 174029271

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

N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide (PubChem CID 174029271) has the molecular formula C41H81NO9 and a molecular weight of 732.10 g/mol. Its IUPAC name is N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide
• PubChem CID: 174029271
• Molecular Formula: C41H81NO9
• Molecular Weight: 732.10 g/mol
• Exact Mass: 731.59
• IUPAC Name: N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1OC(CO)C(O)C(O)C1O)[C@@H](O)C(O)CCCCC
• InChI: InChI=1S/C41H81NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36(45)42-33(37(46)34(44)29-27-6-4-2)32-50-41-40(49)39(48)38(47)35(31-43)51-41/h33-35,37-41,43-44,46-49H,3-32H2,1-2H3,(H,42,45)/t33-,34?,35?,37-,38?,39?,40?,41-/m1/s1
• InChIKey: YEHMKAOSIFGJBH-KRHGTSRQSA-N
• XLogP: 6.97
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.10
LogP ≤ 5	6.97
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-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide?

The IUPAC name of N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide (CID 174029271) is N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide.

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

The canonical SMILES for N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1OC(CO)C(O)C(O)C1O)[C@@H](O)C(O)CCCCC.

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

The InChIKey is YEHMKAOSIFGJBH-KRHGTSRQSA-N. The full InChI is InChI=1S/C41H81NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36(45)42-33(37(46)34(44)29-27-6-4-2)32-50-41-40(49)39(48)38(47)35(31-43)51-41/h33-35,37-41,43-44,46-49H,3-32H2,1-2H3,(H,42,45)/t33-,34?,35?,37-,38?,39?,40?,41-/m1/s1.

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

N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide has a molecular weight of 732.10 g/mol, XLogP of 6.97, 35 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide is sourced from PubChem (CID 174029271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).