N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide

C47H87NO13 — CID 165321214

About N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide

N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide (PubChem CID 165321214) has the molecular formula C47H87NO13 and a molecular weight of 874.21 g/mol. Its IUPAC name is N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide
• PubChem CID: 165321214
• Molecular Formula: C47H87NO13
• Molecular Weight: 874.21 g/mol
• Exact Mass: 873.62
• IUPAC Name: N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide
• SMILES: CCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H87NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-39(52)48-35(36(51)30-28-26-24-12-10-8-6-4-2)34-58-46-44(57)42(55)45(38(33-50)60-46)61-47-43(56)41(54)40(53)37(32-49)59-47/h10,12,28,30,35-38,40-47,49-51,53-57H,3-9,11,13-27,29,31-34H2,1-2H3,(H,48,52)/b12-10+,30-28+
• InChIKey: XGFYUSIBMTUUJV-WHLUEZHPSA-N
• XLogP: 5.38
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	874.21
LogP ≤ 5	5.38
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-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide?

The IUPAC name of N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide (CID 165321214) is N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide.

What is the SMILES notation for N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide?

The canonical SMILES for N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide is CCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide?

The InChIKey is XGFYUSIBMTUUJV-WHLUEZHPSA-N. The full InChI is InChI=1S/C47H87NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-39(52)48-35(36(51)30-28-26-24-12-10-8-6-4-2)34-58-46-44(57)42(55)45(38(33-50)60-46)61-47-43(56)41(54)40(53)37(32-49)59-47/h10,12,28,30,35-38,40-47,49-51,53-57H,3-9,11,13-27,29,31-34H2,1-2H3,(H,48,52)/b12-10+,30-28+.

What are the key properties of N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide?

N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide has a molecular weight of 874.21 g/mol, XLogP of 5.38, 36 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytrideca-4,8-dien-2-yl]docosanamide is sourced from PubChem (CID 165321214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).