N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide

C35H65NO13 — CID 165334669

About N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide (PubChem CID 165334669) has the molecular formula C35H65NO13 and a molecular weight of 707.90 g/mol. Its IUPAC name is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide
• PubChem CID: 165334669
• Molecular Formula: C35H65NO13
• Molecular Weight: 707.90 g/mol
• Exact Mass: 707.45
• IUPAC Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide
• SMILES: CCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCC
• InChI: InChI=1S/C35H65NO13/c1-3-5-7-9-10-11-12-13-15-16-18-24(39)23(36-27(40)19-17-14-8-6-4-2)22-46-34-32(45)30(43)33(26(21-38)48-34)49-35-31(44)29(42)28(41)25(20-37)47-35/h16,18,23-26,28-35,37-39,41-45H,3-15,17,19-22H2,1-2H3,(H,36,40)/b18-16+
• InChIKey: ZHPQAROOJHWECD-FBMGVBCBSA-N
• XLogP: 0.92
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.90
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide?

The IUPAC name of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide (CID 165334669) is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide.

What is the SMILES notation for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide?

The canonical SMILES for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide is CCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCC.

What is the InChIKey of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide?

The InChIKey is ZHPQAROOJHWECD-FBMGVBCBSA-N. The full InChI is InChI=1S/C35H65NO13/c1-3-5-7-9-10-11-12-13-15-16-18-24(39)23(36-27(40)19-17-14-8-6-4-2)22-46-34-32(45)30(43)33(26(21-38)48-34)49-35-31(44)29(42)28(41)25(20-37)47-35/h16,18,23-26,28-35,37-39,41-45H,3-15,17,19-22H2,1-2H3,(H,36,40)/b18-16+.

What are the key properties of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide?

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide has a molecular weight of 707.90 g/mol, XLogP of 0.92, 25 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentadec-4-en-2-yl]octanamide is sourced from PubChem (CID 165334669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).