N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide

C28H55NO8 — CID 10311727

About N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide

N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide (PubChem CID 10311727) has the molecular formula C28H55NO8 and a molecular weight of 533.75 g/mol. Its IUPAC name is N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide.

Molecular Properties

• Compound Name: N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide
• PubChem CID: 10311727
• Molecular Formula: C28H55NO8
• Molecular Weight: 533.75 g/mol
• Exact Mass: 533.39
• IUPAC Name: N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide
• SMILES: CCCCCCCCCCCCCCCCCN(CC(O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)=O
• InChI: InChI=1S/C28H55NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(22(2)31)19-23(32)21-36-28-27(35)26(34)25(33)24(20-30)37-28/h23-28,30,32-35H,3-21H2,1-2H3/t23?,24-,25-,26+,27-,28?/m1/s1
• InChIKey: RLQNXAUEUHDSCG-RVZZJEPTSA-N
• XLogP: 2.88
• TPSA: 139.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.75
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
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-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide?

The IUPAC name of N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide (CID 10311727) is N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide.

What is the SMILES notation for N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide?

The canonical SMILES for N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide is CCCCCCCCCCCCCCCCCN(CC(O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)=O.

What is the InChIKey of N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide?

The InChIKey is RLQNXAUEUHDSCG-RVZZJEPTSA-N. The full InChI is InChI=1S/C28H55NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(22(2)31)19-23(32)21-36-28-27(35)26(34)25(33)24(20-30)37-28/h23-28,30,32-35H,3-21H2,1-2H3/t23?,24-,25-,26+,27-,28?/m1/s1.

What are the key properties of N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide?

N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide has a molecular weight of 533.75 g/mol, XLogP of 2.88, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-heptadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]acetamide is sourced from PubChem (CID 10311727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).