(18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide

C58H103NO8 — CID 164507525

About (18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide

(18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide (PubChem CID 164507525) has the molecular formula C58H103NO8 and a molecular weight of 942.46 g/mol. Its IUPAC name is (18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide.

Molecular Properties

• Compound Name: (18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide
• PubChem CID: 164507525
• Molecular Formula: C58H103NO8
• Molecular Weight: 942.46 g/mol
• Exact Mass: 941.77
• IUPAC Name: (18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C58H103NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-54(62)59-51(50-66-58-57(65)56(64)55(63)53(49-60)67-58)52(61)47-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,37,39,45,47,51-53,55-58,60-61,63-65H,3-4,6,8-10,12,14-16,18,20-21,24-36,38,40-44,46,48-50H2,1-2H3,(H,59,62)/b7-5-,13-11-,19-17-,23-22-,39-37+,47-45+
• InChIKey: ZUDPFOVOZGULFQ-UHVRKOJSSA-N
• XLogP: 13.29
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.46
LogP ≤ 5	13.29
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,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide?

The IUPAC name of (18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide (CID 164507525) is (18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide.

What is the SMILES notation for (18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide?

The canonical SMILES for (18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of (18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide?

The InChIKey is ZUDPFOVOZGULFQ-UHVRKOJSSA-N. The full InChI is InChI=1S/C58H103NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-54(62)59-51(50-66-58-57(65)56(64)55(63)53(49-60)67-58)52(61)47-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,37,39,45,47,51-53,55-58,60-61,63-65H,3-4,6,8-10,12,14-16,18,20-21,24-36,38,40-44,46,48-50H2,1-2H3,(H,59,62)/b7-5-,13-11-,19-17-,23-22-,39-37+,47-45+.

What are the key properties of (18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide?

(18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide has a molecular weight of 942.46 g/mol, XLogP of 13.29, 46 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (18Z,21Z,24Z,27Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8-dien-2-yl]triaconta-18,21,24,27-tetraenamide is sourced from PubChem (CID 164507525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).