(E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide

C51H97NO8 — CID 134739668

About (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide

(E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide (PubChem CID 134739668) has the molecular formula C51H97NO8 and a molecular weight of 852.34 g/mol. Its IUPAC name is (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide.

Molecular Properties

• Compound Name: (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide
• PubChem CID: 134739668
• Molecular Formula: C51H97NO8
• Molecular Weight: 852.34 g/mol
• Exact Mass: 851.72
• IUPAC Name: (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)[C@H](O)CCCC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C51H97NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(55)52-44(43-59-51-50(58)49(57)48(56)46(42-53)60-51)45(54)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h17,19,30,32,44-46,48-51,53-54,56-58H,3-16,18,20-29,31,33-43H2,1-2H3,(H,52,55)/b19-17+,32-30+/t44-,45+,46-,48-,49?,50?,51-/m0/s1
• InChIKey: IWCVWUGREBZQGV-MJKQLTPISA-N
• XLogP: 11.45
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.34
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide?

The IUPAC name of (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide (CID 134739668) is (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide.

What is the SMILES notation for (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide?

The canonical SMILES for (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide is CCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)[C@H](O)CCCC/C=C/CCCCCCCCCC.

What is the InChIKey of (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide?

The InChIKey is IWCVWUGREBZQGV-MJKQLTPISA-N. The full InChI is InChI=1S/C51H97NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(55)52-44(43-59-51-50(58)49(57)48(56)46(42-53)60-51)45(54)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h17,19,30,32,44-46,48-51,53-54,56-58H,3-16,18,20-29,31,33-43H2,1-2H3,(H,52,55)/b19-17+,32-30+/t44-,45+,46-,48-,49?,50?,51-/m0/s1.

What are the key properties of (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide?

(E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide has a molecular weight of 852.34 g/mol, XLogP of 11.45, 43 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide is sourced from PubChem (CID 134739668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).