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

C63H119NO13 — CID 165328218

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-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide

N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide (PubChem CID 165328218) has the molecular formula C63H119NO13 and a molecular weight of 1098.64 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-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide.

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-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide
• PubChem CID: 165328218
• Molecular Formula: C63H119NO13
• Molecular Weight: 1098.64 g/mol
• Exact Mass: 1097.87
• 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-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide
• SMILES: CCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H119NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-52(67)51(50-74-62-60(73)58(71)61(54(49-66)76-62)77-63-59(72)57(70)56(69)53(48-65)75-63)64-55(68)47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,38,44,46,51-54,56-63,65-67,69-73H,3-35,37,39-43,45,47-50H2,1-2H3,(H,64,68)/b38-36+,46-44+
• InChIKey: YHVUTTCHLDIGDM-QSPZKHEASA-N
• XLogP: 11.62
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 52
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1098.64
LogP ≤ 5	11.62
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-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide?

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-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide (CID 165328218) 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-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide.

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-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide?

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-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide is CCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide?

The InChIKey is YHVUTTCHLDIGDM-QSPZKHEASA-N. The full InChI is InChI=1S/C63H119NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-52(67)51(50-74-62-60(73)58(71)61(54(49-66)76-62)77-63-59(72)57(70)56(69)53(48-65)75-63)64-55(68)47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,38,44,46,51-54,56-63,65-67,69-73H,3-35,37,39-43,45,47-50H2,1-2H3,(H,64,68)/b38-36+,46-44+.

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-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide?

N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide has a molecular weight of 1098.64 g/mol, XLogP of 11.62, 52 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-hydroxyheptacosa-4,8-dien-2-yl]tetracosanamide is sourced from PubChem (CID 165328218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).