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

C₃₇H₇₁NO₈ — CID 134718390

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

N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]hexadecanamide (PubChem CID 134718390) has the molecular formula C₃₇H₇₁NO₈ and a molecular weight of 657.97 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]hexadecanamide
• PubChem CID: 134718390
• Molecular Formula: C₃₇H₇₁NO₈
• Molecular Weight: 657.97 g/mol
• Exact Mass: 657.52
• IUPAC Name: N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]hexadecanamide
• SMILES: CCCCCC/C=C/CCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C37H71NO8/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-33(41)38-30(29-45-37-36(44)35(43)34(42)32(28-39)46-37)31(40)26-24-22-20-18-14-12-10-8-6-4-2/h14,18,30-32,34-37,39-40,42-44H,3-13,15-17,19-29H2,1-2H3,(H,38,41)/b18-14+/t30-,31+,32-,34-,35?,36?,37-/m0/s1
• InChIKey: AJLPYKALWIUSGB-GZBYCMMTSA-N
• XLogP: 6.22
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.97
LogP ≤ 5	6.22
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-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]hexadecanamide?

The IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]hexadecanamide (CID 134718390) is N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]hexadecanamide.

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

The canonical SMILES for N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]hexadecanamide is CCCCCC/C=C/CCCC[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-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]hexadecanamide?

The InChIKey is AJLPYKALWIUSGB-GZBYCMMTSA-N. The full InChI is InChI=1S/C37H71NO8/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-33(41)38-30(29-45-37-36(44)35(43)34(42)32(28-39)46-37)31(40)26-24-22-20-18-14-12-10-8-6-4-2/h14,18,30-32,34-37,39-40,42-44H,3-13,15-17,19-29H2,1-2H3,(H,38,41)/b18-14+/t30-,31+,32-,34-,35?,36?,37-/m0/s1.

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

N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]hexadecanamide has a molecular weight of 657.97 g/mol, XLogP of 6.22, 30 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]hexadecanamide is sourced from PubChem (CID 134718390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134718390 — identifiers, structure, computed properties (public domain)

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