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

C49H97NO9 — CID 67653475

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

N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide (PubChem CID 67653475) has the molecular formula C49H97NO9 and a molecular weight of 844.31 g/mol. Its IUPAC name is N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide
• PubChem CID: 67653475
• Molecular Formula: C49H97NO9
• Molecular Weight: 844.31 g/mol
• Exact Mass: 843.72
• IUPAC Name: N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)C(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C49H97NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(53)50-41(40-58-49-48(57)47(56)46(55)43(39-51)59-49)45(54)42(52)37-35-33-31-29-27-14-12-10-8-6-4-2/h41-43,45-49,51-52,54-57H,3-40H2,1-2H3,(H,50,53)/t41-,42?,43+,45?,46-,47-,48+,49-/m0/s1
• InChIKey: KMQSMECZQPJYDL-KUJLHFKDSA-N
• XLogP: 10.09
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.31
LogP ≤ 5	10.09
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)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide?

The IUPAC name of N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide (CID 67653475) is N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide.

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

The canonical SMILES for N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-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(O)C(O)CCCCCCCCCCCCC.

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

The InChIKey is KMQSMECZQPJYDL-KUJLHFKDSA-N. The full InChI is InChI=1S/C49H97NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(53)50-41(40-58-49-48(57)47(56)46(55)43(39-51)59-49)45(54)42(52)37-35-33-31-29-27-14-12-10-8-6-4-2/h41-43,45-49,51-52,54-57H,3-40H2,1-2H3,(H,50,53)/t41-,42?,43+,45?,46-,47-,48+,49-/m0/s1.

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

N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide has a molecular weight of 844.31 g/mol, XLogP of 10.09, 43 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide is sourced from PubChem (CID 67653475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).