N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide

C38H71NO8 — CID 134750547

About N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide

N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide (PubChem CID 134750547) has the molecular formula C38H71NO8 and a molecular weight of 669.99 g/mol. Its IUPAC name is N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide
• PubChem CID: 134750547
• Molecular Formula: C38H71NO8
• Molecular Weight: 669.99 g/mol
• Exact Mass: 669.52
• IUPAC Name: N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide
• SMILES: CCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H71NO8/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-34(42)39-31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)32(41)27-25-23-21-19-17-14-12-10-8-6-4-2/h17,19,25,27,31-33,35-38,40-41,43-45H,3-16,18,20-24,26,28-30H2,1-2H3,(H,39,42)/b19-17+,27-25+/t31-,32+,33-,35-,36?,37?,38-/m0/s1
• InChIKey: MRWGAXVBOKVARV-ABZCGOJDSA-N
• XLogP: 6.38
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.99
LogP ≤ 5	6.38
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 N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide?

The IUPAC name of N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide (CID 134750547) is N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide is CCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide?

The InChIKey is MRWGAXVBOKVARV-ABZCGOJDSA-N. The full InChI is InChI=1S/C38H71NO8/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-34(42)39-31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)32(41)27-25-23-21-19-17-14-12-10-8-6-4-2/h17,19,25,27,31-33,35-38,40-41,43-45H,3-16,18,20-24,26,28-30H2,1-2H3,(H,39,42)/b19-17+,27-25+/t31-,32+,33-,35-,36?,37?,38-/m0/s1.

What are the key properties of N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide?

N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide has a molecular weight of 669.99 g/mol, XLogP of 6.38, 30 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]hexadecanamide is sourced from PubChem (CID 134750547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).