(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide

C54H101NO8 — CID 138123791

About (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide

(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide (PubChem CID 138123791) has the molecular formula C54H101NO8 and a molecular weight of 892.40 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide
• PubChem CID: 138123791
• Molecular Formula: C54H101NO8
• Molecular Weight: 892.40 g/mol
• Exact Mass: 891.75
• IUPAC Name: (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide
• SMILES: CCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H101NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(57)47(46-62-54-53(61)52(60)51(59)49(45-56)63-54)55-50(58)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,33,35,41,43,47-49,51-54,56-57,59-61H,3-23,25,27-32,34,36-40,42,44-46H2,1-2H3,(H,55,58)/b26-24-,35-33+,43-41+
• InChIKey: AYZFGHLFVSPJRQ-GMJBVYENSA-N
• XLogP: 12.40
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.40
LogP ≤ 5	12.40
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 (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide (CID 138123791) is (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide is CCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide?

The InChIKey is AYZFGHLFVSPJRQ-GMJBVYENSA-N. The full InChI is InChI=1S/C54H101NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(57)47(46-62-54-53(61)52(60)51(59)49(45-56)63-54)55-50(58)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,33,35,41,43,47-49,51-54,56-57,59-61H,3-23,25,27-32,34,36-40,42,44-46H2,1-2H3,(H,55,58)/b26-24-,35-33+,43-41+.

What are the key properties of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide?

(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide has a molecular weight of 892.40 g/mol, XLogP of 12.40, 45 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8-dien-2-yl]tricos-11-enamide is sourced from PubChem (CID 138123791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).