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

C48H91NO8 — CID 134730382

About (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-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]oxyhexadec-8-en-2-yl]hexacos-17-enamide (PubChem CID 134730382) has the molecular formula C48H91NO8 and a molecular weight of 810.25 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]oxyhexadec-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]oxyhexadec-8-en-2-yl]hexacos-17-enamide
• PubChem CID: 134730382
• Molecular Formula: C48H91NO8
• Molecular Weight: 810.25 g/mol
• Exact Mass: 809.67
• IUPAC Name: (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-8-en-2-yl]hexacos-17-enamide
• SMILES: CCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-14-12-10-8-6-4-2/h16-17,27,29,41-43,45-48,50-51,53-55H,3-15,18-26,28,30-40H2,1-2H3,(H,49,52)/b17-16+,29-27+/t41-,42+,43-,45-,46?,47?,48-/m0/s1
• InChIKey: FPFZILWMSLFJPL-UJDKJQORSA-N
• XLogP: 10.28
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.25
LogP ≤ 5	10.28
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]oxyhexadec-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]oxyhexadec-8-en-2-yl]hexacos-17-enamide (CID 134730382) is (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-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]oxyhexadec-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]oxyhexadec-8-en-2-yl]hexacos-17-enamide is CCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC.

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]oxyhexadec-8-en-2-yl]hexacos-17-enamide?

The InChIKey is FPFZILWMSLFJPL-UJDKJQORSA-N. The full InChI is InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-14-12-10-8-6-4-2/h16-17,27,29,41-43,45-48,50-51,53-55H,3-15,18-26,28,30-40H2,1-2H3,(H,49,52)/b17-16+,29-27+/t41-,42+,43-,45-,46?,47?,48-/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]oxyhexadec-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]oxyhexadec-8-en-2-yl]hexacos-17-enamide has a molecular weight of 810.25 g/mol, XLogP of 10.28, 40 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]oxyhexadec-8-en-2-yl]hexacos-17-enamide is sourced from PubChem (CID 134730382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).