(2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide

C43H85NO5 — CID 162892746

About (2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide

(2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide (PubChem CID 162892746) has the molecular formula C43H85NO5 and a molecular weight of 696.15 g/mol. Its IUPAC name is (2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide.

Molecular Properties

• Compound Name: (2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide
• PubChem CID: 162892746
• Molecular Formula: C43H85NO5
• Molecular Weight: 696.15 g/mol
• Exact Mass: 695.64
• IUPAC Name: (2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide
• SMILES: CCC/C=C/CCCCC[C@](O)(CO)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H85NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-40(47)42(48)44-41(38-45)43(49,39-46)37-35-33-31-12-10-8-6-4-2/h8,10,40-41,45-47,49H,3-7,9,11-39H2,1-2H3,(H,44,48)/b10-8+/t40-,41-,43-/m0/s1
• InChIKey: XPXGQYNNHFKFNP-AKKNELSXSA-N
• XLogP: 11.02
• TPSA: 110.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 39
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.15
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 (2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide?

The IUPAC name of (2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide (CID 162892746) is (2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide.

What is the SMILES notation for (2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide?

The canonical SMILES for (2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide is CCC/C=C/CCCCC[C@](O)(CO)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide?

The InChIKey is XPXGQYNNHFKFNP-AKKNELSXSA-N. The full InChI is InChI=1S/C43H85NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-40(47)42(48)44-41(38-45)43(49,39-46)37-35-33-31-12-10-8-6-4-2/h8,10,40-41,45-47,49H,3-7,9,11-39H2,1-2H3,(H,44,48)/b10-8+/t40-,41-,43-/m0/s1.

What are the key properties of (2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide?

(2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide has a molecular weight of 696.15 g/mol, XLogP of 11.02, 39 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(E,2S,3R)-1,3-dihydroxy-3-(hydroxymethyl)tridec-9-en-2-yl]-2-hydroxynonacosanamide is sourced from PubChem (CID 162892746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).