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

C48H95NO8 — CID 170325638

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

N-[1,3-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]tetracosanamide (PubChem CID 170325638) has the molecular formula C48H95NO8 and a molecular weight of 814.29 g/mol. Its IUPAC name is N-[1,3-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]tetracosanamide.

Molecular Properties

• Compound Name: N-[1,3-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]tetracosanamide
• PubChem CID: 170325638
• Molecular Formula: C48H95NO8
• Molecular Weight: 814.29 g/mol
• Exact Mass: 813.71
• IUPAC Name: N-[1,3-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]tetracosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(O)CCCCCCCCCCCCCCC)C(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(52)49-43(45(54)48-47(56)46(55)44(53)41(39-50)57-48)40(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,43-48,50-51,53-56H,3-39H2,1-2H3,(H,49,52)/t40?,41-,43?,44+,45?,46+,47-,48+/m1/s1
• InChIKey: MAWJFTMUUBCVNL-FMWDENPPSA-N
• XLogP: 10.12
• TPSA: 159.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.29
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1,3-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]tetracosanamide (CID 170325638) is N-[1,3-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]tetracosanamide.

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

The canonical SMILES for N-[1,3-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(O)CCCCCCCCCCCCCCC)C(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is MAWJFTMUUBCVNL-FMWDENPPSA-N. The full InChI is InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(52)49-43(45(54)48-47(56)46(55)44(53)41(39-50)57-48)40(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,43-48,50-51,53-56H,3-39H2,1-2H3,(H,49,52)/t40?,41-,43?,44+,45?,46+,47-,48+/m1/s1.

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

N-[1,3-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]tetracosanamide has a molecular weight of 814.29 g/mol, XLogP of 10.12, 41 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]tetracosanamide is sourced from PubChem (CID 170325638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).