N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide

C32H61NO7 — CID 71080226

About N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide

N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide (PubChem CID 71080226) has the molecular formula C32H61NO7 and a molecular weight of 571.84 g/mol. Its IUPAC name is N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide.

Molecular Properties

• Compound Name: N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide
• PubChem CID: 71080226
• Molecular Formula: C32H61NO7
• Molecular Weight: 571.84 g/mol
• Exact Mass: 571.44
• IUPAC Name: N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide
• SMILES: C/C=C\O[C@H]1OC(COC)[C@@H](O)C(OCCC(CCCCCCC)OC)[C@H]1NC(=O)CCCCCCCCCC
• InChI: InChI=1S/C32H61NO7/c1-6-9-11-13-14-15-17-19-21-28(34)33-29-31(30(35)27(25-36-4)40-32(29)39-23-8-3)38-24-22-26(37-5)20-18-16-12-10-7-2/h8,23,26-27,29-32,35H,6-7,9-22,24-25H2,1-5H3,(H,33,34)/b23-8-/t26?,27?,29-,30-,31?,32+/m1/s1
• InChIKey: ISEHCXBVAJLFQP-KTYKMBCJSA-N
• XLogP: 6.44
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.84
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide?

The IUPAC name of N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide (CID 71080226) is N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide.

What is the SMILES notation for N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide?

The canonical SMILES for N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide is C/C=C\O[C@H]1OC(COC)[C@@H](O)C(OCCC(CCCCCCC)OC)[C@H]1NC(=O)CCCCCCCCCC.

What is the InChIKey of N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide?

The InChIKey is ISEHCXBVAJLFQP-KTYKMBCJSA-N. The full InChI is InChI=1S/C32H61NO7/c1-6-9-11-13-14-15-17-19-21-28(34)33-29-31(30(35)27(25-36-4)40-32(29)39-23-8-3)38-24-22-26(37-5)20-18-16-12-10-7-2/h8,23,26-27,29-32,35H,6-7,9-22,24-25H2,1-5H3,(H,33,34)/b23-8-/t26?,27?,29-,30-,31?,32+/m1/s1.

What are the key properties of N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide?

N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide has a molecular weight of 571.84 g/mol, XLogP of 6.44, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,5S)-5-hydroxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-2-[(Z)-prop-1-enoxy]oxan-3-yl]undecanamide is sourced from PubChem (CID 71080226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).