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

C44H79NO18 — CID 165318975

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

N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]propanamide (PubChem CID 165318975) has the molecular formula C44H79NO18 and a molecular weight of 910.10 g/mol. Its IUPAC name is N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]propanamide
• PubChem CID: 165318975
• Molecular Formula: C44H79NO18
• Molecular Weight: 910.10 g/mol
• Exact Mass: 909.53
• IUPAC Name: N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]propanamide
• SMILES: CCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CC
• InChI: InChI=1S/C44H79NO18/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(49)27(45-32(50)4-2)26-58-42-38(56)35(53)40(30(24-47)60-42)63-44-39(57)36(54)41(31(25-48)61-44)62-43-37(55)34(52)33(51)29(23-46)59-43/h17-18,21-22,27-31,33-44,46-49,51-57H,3-16,19-20,23-26H2,1-2H3,(H,45,50)/b18-17+,22-21+
• InChIKey: WXHIRKNALFKAFL-KEIUHOJNSA-N
• XLogP: -0.31
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.10
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]propanamide?

The IUPAC name of N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]propanamide (CID 165318975) is N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]propanamide.

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

The canonical SMILES for N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]propanamide is CCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CC.

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

The InChIKey is WXHIRKNALFKAFL-KEIUHOJNSA-N. The full InChI is InChI=1S/C44H79NO18/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(49)27(45-32(50)4-2)26-58-42-38(56)35(53)40(30(24-47)60-42)63-44-39(57)36(54)41(31(25-48)61-44)62-43-37(55)34(52)33(51)29(23-46)59-43/h17-18,21-22,27-31,33-44,46-49,51-57H,3-16,19-20,23-26H2,1-2H3,(H,45,50)/b18-17+,22-21+.

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

N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]propanamide has a molecular weight of 910.10 g/mol, XLogP of -0.31, 30 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytricosa-4,8-dien-2-yl]propanamide is sourced from PubChem (CID 165318975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).