(18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide

C55H101NO8 — CID 138145905

About (18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide

(18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide (PubChem CID 138145905) has the molecular formula C55H101NO8 and a molecular weight of 904.41 g/mol. Its IUPAC name is (18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide.

Molecular Properties

• Compound Name: (18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide
• PubChem CID: 138145905
• Molecular Formula: C55H101NO8
• Molecular Weight: 904.41 g/mol
• Exact Mass: 903.75
• IUPAC Name: (18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide
• SMILES: CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H101NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51(59)56-48(47-63-55-54(62)53(61)52(60)50(46-57)64-55)49(58)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,34,36,42,44,48-50,52-55,57-58,60-62H,3-4,6,8-10,12,14-33,35,37-41,43,45-47H2,1-2H3,(H,56,59)/b7-5-,13-11-,36-34+,44-42+
• InChIKey: DPCCJBLGGKQHSS-UPIIYJPUSA-N
• XLogP: 12.57
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.41
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide?

The IUPAC name of (18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide (CID 138145905) is (18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide.

What is the SMILES notation for (18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide?

The canonical SMILES for (18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide is CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of (18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide?

The InChIKey is DPCCJBLGGKQHSS-UPIIYJPUSA-N. The full InChI is InChI=1S/C55H101NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51(59)56-48(47-63-55-54(62)53(61)52(60)50(46-57)64-55)49(58)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,34,36,42,44,48-50,52-55,57-58,60-62H,3-4,6,8-10,12,14-33,35,37-41,43,45-47H2,1-2H3,(H,56,59)/b7-5-,13-11-,36-34+,44-42+.

What are the key properties of (18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide?

(18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide has a molecular weight of 904.41 g/mol, XLogP of 12.57, 45 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (18Z,21Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tetracosa-18,21-dienamide is sourced from PubChem (CID 138145905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).