N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide

C28H55NO7 — CID 54303731

About N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide

N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide (PubChem CID 54303731) has the molecular formula C28H55NO7 and a molecular weight of 517.75 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide
• PubChem CID: 54303731
• Molecular Formula: C28H55NO7
• Molecular Weight: 517.75 g/mol
• Exact Mass: 517.40
• IUPAC Name: N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)N(CCCOC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C28H55NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26(33)29(20-18-21-36-2)22-24(31)27(34)28(35)25(32)23-30/h10-11,24-25,27-28,30-32,34-35H,3-9,12-23H2,1-2H3/t24-,25+,27+,28+/m0/s1
• InChIKey: SGADUPUGVMLBQZ-PAVXMLEDSA-N
• XLogP: 3.32
• TPSA: 130.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.75
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide?

The IUPAC name of N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide (CID 54303731) is N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide.

What is the SMILES notation for N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide?

The canonical SMILES for N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)N(CCCOC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide?

The InChIKey is SGADUPUGVMLBQZ-PAVXMLEDSA-N. The full InChI is InChI=1S/C28H55NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26(33)29(20-18-21-36-2)22-24(31)27(34)28(35)25(32)23-30/h10-11,24-25,27-28,30-32,34-35H,3-9,12-23H2,1-2H3/t24-,25+,27+,28+/m0/s1.

What are the key properties of N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide?

N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide has a molecular weight of 517.75 g/mol, XLogP of 3.32, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide is sourced from PubChem (CID 54303731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).