(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]hexatriacont-21-enamide

C57H107NO8 — CID 138225813

About (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]hexatriacont-21-enamide

(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]hexatriacont-21-enamide (PubChem CID 138225813) has the molecular formula C57H107NO8 and a molecular weight of 934.48 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]hexatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]hexatriacont-21-enamide
• PubChem CID: 138225813
• Molecular Formula: C57H107NO8
• Molecular Weight: 934.48 g/mol
• Exact Mass: 933.80
• IUPAC Name: (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]hexatriacont-21-enamide
• SMILES: CCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C57H107NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-53(61)58-50(49-65-57-56(64)55(63)54(62)52(48-59)66-57)51(60)46-44-42-40-38-14-12-10-8-6-4-2/h14,22-23,38,44,46,50-52,54-57,59-60,62-64H,3-13,15-21,24-37,39-43,45,47-49H2,1-2H3,(H,58,61)/b23-22-,38-14+,46-44+
• InChIKey: ODPGPMIGKQIBQO-FUCJEEMQSA-N
• XLogP: 13.57
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.48
LogP ≤ 5	13.57
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 (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]hexatriacont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]hexatriacont-21-enamide (CID 138225813) is (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]hexatriacont-21-enamide.

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

The canonical SMILES for (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]hexatriacont-21-enamide is CCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

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

The InChIKey is ODPGPMIGKQIBQO-FUCJEEMQSA-N. The full InChI is InChI=1S/C57H107NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-53(61)58-50(49-65-57-56(64)55(63)54(62)52(48-59)66-57)51(60)46-44-42-40-38-14-12-10-8-6-4-2/h14,22-23,38,44,46,50-52,54-57,59-60,62-64H,3-13,15-21,24-37,39-43,45,47-49H2,1-2H3,(H,58,61)/b23-22-,38-14+,46-44+.

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

(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8-dien-2-yl]hexatriacont-21-enamide has a molecular weight of 934.48 g/mol, XLogP of 13.57, 48 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]oxypentadeca-4,8-dien-2-yl]hexatriacont-21-enamide is sourced from PubChem (CID 138225813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).