N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide

C65H127NO8 — CID 138310030

About N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide (PubChem CID 138310030) has the molecular formula C65H127NO8 and a molecular weight of 1050.73 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide.

Molecular Properties

• Compound Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide
• PubChem CID: 138310030
• Molecular Formula: C65H127NO8
• Molecular Weight: 1050.73 g/mol
• Exact Mass: 1049.96
• IUPAC Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide
• SMILES: CCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H127NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-61(69)66-58(57-73-65-64(72)63(71)62(70)60(56-67)74-65)59(68)54-52-50-48-46-44-42-18-16-14-12-10-8-6-4-2/h52,54,58-60,62-65,67-68,70-72H,3-51,53,55-57H2,1-2H3,(H,66,69)/b54-52+
• InChIKey: YYLKAIUCXMVMEZ-LTVAWKPISA-N
• XLogP: 17.14
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 58
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.73
LogP ≤ 5	17.14
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)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide?

The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide (CID 138310030) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide.

What is the SMILES notation for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide?

The canonical SMILES for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide is CCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is YYLKAIUCXMVMEZ-LTVAWKPISA-N. The full InChI is InChI=1S/C65H127NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-61(69)66-58(57-73-65-64(72)63(71)62(70)60(56-67)74-65)59(68)54-52-50-48-46-44-42-18-16-14-12-10-8-6-4-2/h52,54,58-60,62-65,67-68,70-72H,3-51,53,55-57H2,1-2H3,(H,66,69)/b54-52+.

What are the key properties of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide?

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide has a molecular weight of 1050.73 g/mol, XLogP of 17.14, 58 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetracontanamide is sourced from PubChem (CID 138310030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).