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

C42H79NO9 — CID 134812535

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

(2S)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide (PubChem CID 134812535) has the molecular formula C42H79NO9 and a molecular weight of 742.09 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide
• PubChem CID: 134812535
• Molecular Formula: C42H79NO9
• Molecular Weight: 742.09 g/mol
• Exact Mass: 741.58
• IUPAC Name: (2S)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide
• SMILES: CCCCCCCCC/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)[C@@H](O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36-,37+,38+,39?,40?,42+/m0/s1
• InChIKey: BLFKVICPDXPVLY-RPJVQSFBSA-N
• XLogP: 6.91
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.09
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2S)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide (CID 134812535) is (2S)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide.

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

The canonical SMILES for (2S)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide is CCCCCCCCC/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)[C@@H](O)CCCCCCCCCCCCCCCC.

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

The InChIKey is BLFKVICPDXPVLY-RPJVQSFBSA-N. The full InChI is InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36-,37+,38+,39?,40?,42+/m0/s1.

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

(2S)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide has a molecular weight of 742.09 g/mol, XLogP of 6.91, 34 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide is sourced from PubChem (CID 134812535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).