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

C35H67NO8 — CID 138223507

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tridecanamide (PubChem CID 138223507) has the molecular formula C35H67NO8 and a molecular weight of 629.92 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tridecanamide.

Molecular Properties

• Compound Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tridecanamide
• PubChem CID: 138223507
• Molecular Formula: C35H67NO8
• Molecular Weight: 629.92 g/mol
• Exact Mass: 629.49
• IUPAC Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tridecanamide
• SMILES: CCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C35H67NO8/c1-3-5-7-9-11-13-15-16-18-20-22-24-29(38)28(27-43-35-34(42)33(41)32(40)30(26-37)44-35)36-31(39)25-23-21-19-17-14-12-10-8-6-4-2/h22,24,28-30,32-35,37-38,40-42H,3-21,23,25-27H2,1-2H3,(H,36,39)/b24-22+
• InChIKey: NWNZTFVREJOACS-ZNTNEXAZSA-N
• XLogP: 5.44
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.92
LogP ≤ 5	5.44
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]oxyhexadec-4-en-2-yl]tridecanamide?

The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tridecanamide (CID 138223507) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tridecanamide.

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

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

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

The InChIKey is NWNZTFVREJOACS-ZNTNEXAZSA-N. The full InChI is InChI=1S/C35H67NO8/c1-3-5-7-9-11-13-15-16-18-20-22-24-29(38)28(27-43-35-34(42)33(41)32(40)30(26-37)44-35)36-31(39)25-23-21-19-17-14-12-10-8-6-4-2/h22,24,28-30,32-35,37-38,40-42H,3-21,23,25-27H2,1-2H3,(H,36,39)/b24-22+.

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tridecanamide has a molecular weight of 629.92 g/mol, XLogP of 5.44, 28 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]oxyhexadec-4-en-2-yl]tridecanamide is sourced from PubChem (CID 138223507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).