(E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icos-11-enamide

C42H79NO8 — CID 134747812

About (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icos-11-enamide

(E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icos-11-enamide (PubChem CID 134747812) has the molecular formula C42H79NO8 and a molecular weight of 726.09 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-4-en-2-yl]icos-11-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-4-en-2-yl]icos-11-enamide
• PubChem CID: 134747812
• Molecular Formula: C42H79NO8
• Molecular Weight: 726.09 g/mol
• Exact Mass: 725.58
• IUPAC Name: (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icos-11-enamide
• SMILES: CCCCCCCC/C=C/CCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)[C@H](O)/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,29,31,35-37,39-42,44-45,47-49H,3-15,18-28,30,32-34H2,1-2H3,(H,43,46)/b17-16+,31-29+/t35-,36+,37-,39-,40?,41?,42-/m0/s1
• InChIKey: LSISXTNAYZXDQO-ZCPVEDSOSA-N
• XLogP: 7.94
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.09
LogP ≤ 5	7.94
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-4-en-2-yl]icos-11-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-4-en-2-yl]icos-11-enamide (CID 134747812) is (E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icos-11-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-4-en-2-yl]icos-11-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-4-en-2-yl]icos-11-enamide is CCCCCCCC/C=C/CCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)[C@H](O)/C=C/CCCCCCCCCCC.

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-4-en-2-yl]icos-11-enamide?

The InChIKey is LSISXTNAYZXDQO-ZCPVEDSOSA-N. The full InChI is InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,29,31,35-37,39-42,44-45,47-49H,3-15,18-28,30,32-34H2,1-2H3,(H,43,46)/b17-16+,31-29+/t35-,36+,37-,39-,40?,41?,42-/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-4-en-2-yl]icos-11-enamide?

(E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icos-11-enamide has a molecular weight of 726.09 g/mol, XLogP of 7.94, 34 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-4-en-2-yl]icos-11-enamide is sourced from PubChem (CID 134747812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).