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

C40H75NO13 — CID 165241432

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

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhenicos-4-en-2-yl]heptanamide (PubChem CID 165241432) has the molecular formula C40H75NO13 and a molecular weight of 778.03 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-hydroxyhenicos-4-en-2-yl]heptanamide.

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-hydroxyhenicos-4-en-2-yl]heptanamide
• PubChem CID: 165241432
• Molecular Formula: C40H75NO13
• Molecular Weight: 778.03 g/mol
• Exact Mass: 777.52
• 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-hydroxyhenicos-4-en-2-yl]heptanamide
• SMILES: CCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCC
• InChI: InChI=1S/C40H75NO13/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29(44)28(41-32(45)24-22-8-6-4-2)27-51-39-37(50)35(48)38(31(26-43)53-39)54-40-36(49)34(47)33(46)30(25-42)52-40/h21,23,28-31,33-40,42-44,46-50H,3-20,22,24-27H2,1-2H3,(H,41,45)/b23-21+
• InChIKey: KHJHSUBSKXROQK-XTQSDGFTSA-N
• XLogP: 2.87
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.03
LogP ≤ 5	2.87
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-hydroxyhenicos-4-en-2-yl]heptanamide?

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-hydroxyhenicos-4-en-2-yl]heptanamide (CID 165241432) is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhenicos-4-en-2-yl]heptanamide.

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-hydroxyhenicos-4-en-2-yl]heptanamide?

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-hydroxyhenicos-4-en-2-yl]heptanamide is CCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCC.

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-hydroxyhenicos-4-en-2-yl]heptanamide?

The InChIKey is KHJHSUBSKXROQK-XTQSDGFTSA-N. The full InChI is InChI=1S/C40H75NO13/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29(44)28(41-32(45)24-22-8-6-4-2)27-51-39-37(50)35(48)38(31(26-43)53-39)54-40-36(49)34(47)33(46)30(25-42)52-40/h21,23,28-31,33-40,42-44,46-50H,3-20,22,24-27H2,1-2H3,(H,41,45)/b23-21+.

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-hydroxyhenicos-4-en-2-yl]heptanamide?

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhenicos-4-en-2-yl]heptanamide has a molecular weight of 778.03 g/mol, XLogP of 2.87, 30 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-hydroxyhenicos-4-en-2-yl]heptanamide is sourced from PubChem (CID 165241432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).