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

C43H83NO8 — CID 134760216

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

N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]icosanamide (PubChem CID 134760216) has the molecular formula C43H83NO8 and a molecular weight of 742.14 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]oxyheptadec-4-en-2-yl]icosanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]icosanamide
• PubChem CID: 134760216
• Molecular Formula: C43H83NO8
• Molecular Weight: 742.14 g/mol
• Exact Mass: 741.61
• IUPAC Name: N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]icosanamide
• SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H83NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h30,32,36-38,40-43,45-46,48-50H,3-29,31,33-35H2,1-2H3,(H,44,47)/b32-30+/t36-,37+,38-,40-,41?,42?,43-/m0/s1
• InChIKey: QBVJFFADFXSLBO-YSLFGXJMSA-N
• XLogP: 8.56
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.14
LogP ≤ 5	8.56
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]oxyheptadec-4-en-2-yl]icosanamide?

The IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]icosanamide (CID 134760216) is N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]icosanamide.

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]oxyheptadec-4-en-2-yl]icosanamide?

The canonical SMILES for N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]icosanamide is CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]icosanamide?

The InChIKey is QBVJFFADFXSLBO-YSLFGXJMSA-N. The full InChI is InChI=1S/C43H83NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h30,32,36-38,40-43,45-46,48-50H,3-29,31,33-35H2,1-2H3,(H,44,47)/b32-30+/t36-,37+,38-,40-,41?,42?,43-/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]oxyheptadec-4-en-2-yl]icosanamide?

N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]icosanamide has a molecular weight of 742.14 g/mol, XLogP of 8.56, 36 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]oxyheptadec-4-en-2-yl]icosanamide is sourced from PubChem (CID 134760216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).