N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide

C49H93NO8 — CID 163115646

About N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide

N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide (PubChem CID 163115646) has the molecular formula C49H93NO8 and a molecular weight of 824.28 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide
• PubChem CID: 163115646
• Molecular Formula: C49H93NO8
• Molecular Weight: 824.28 g/mol
• Exact Mass: 823.69
• IUPAC Name: N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide
• SMILES: CCCCCCCCCCCCCCCCCCC=CCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C49H93NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-38-45(53)50-42(40-57-49-48(56)47(55)46(54)44(39-51)58-49)43(52)37-34-31-28-25-22-20-21-24-27-30-33-36-41(2)3/h26,29,34,37,41-44,46-49,51-52,54-56H,4-25,27-28,30-33,35-36,38-40H2,1-3H3,(H,50,53)/b29-26?,37-34+/t42-,43+,44+,46+,47-,48+,49+/m0/s1
• InChIKey: YCHZCKKKBLMCKZ-QYVXNQJJSA-N
• XLogP: 10.53
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.28
LogP ≤ 5	10.53
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-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide?

The IUPAC name of N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide (CID 163115646) is N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide.

What is the SMILES notation for N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide?

The canonical SMILES for N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide is CCCCCCCCCCCCCCCCCCC=CCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCC(C)C.

What is the InChIKey of N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide?

The InChIKey is YCHZCKKKBLMCKZ-QYVXNQJJSA-N. The full InChI is InChI=1S/C49H93NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-38-45(53)50-42(40-57-49-48(56)47(55)46(54)44(39-51)58-49)43(52)37-34-31-28-25-22-20-21-24-27-30-33-36-41(2)3/h26,29,34,37,41-44,46-49,51-52,54-56H,4-25,27-28,30-33,35-36,38-40H2,1-3H3,(H,50,53)/b29-26?,37-34+/t42-,43+,44+,46+,47-,48+,49+/m0/s1.

What are the key properties of N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide?

N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide has a molecular weight of 824.28 g/mol, XLogP of 10.53, 40 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-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide is sourced from PubChem (CID 163115646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).