(17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide

C57H105NO8 — CID 138257595

About (17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide

(17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide (PubChem CID 138257595) has the molecular formula C57H105NO8 and a molecular weight of 932.47 g/mol. Its IUPAC name is (17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide.

Molecular Properties

• Compound Name: (17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide
• PubChem CID: 138257595
• Molecular Formula: C57H105NO8
• Molecular Weight: 932.47 g/mol
• Exact Mass: 931.78
• IUPAC Name: (17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C57H105NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-53(61)58-50(49-65-57-56(64)55(63)54(62)52(48-59)66-57)51(60)46-44-42-40-38-36-34-18-16-14-12-10-8-6-4-2/h21-22,24-25,36,38,44,46,50-52,54-57,59-60,62-64H,3-20,23,26-35,37,39-43,45,47-49H2,1-2H3,(H,58,61)/b22-21-,25-24-,38-36+,46-44+
• InChIKey: RYAJHAAJCBNZRE-KTZWSBTESA-N
• XLogP: 13.35
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.47
LogP ≤ 5	13.35
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 (17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide?

The IUPAC name of (17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide (CID 138257595) is (17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide.

What is the SMILES notation for (17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide?

The canonical SMILES for (17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide is CCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

What is the InChIKey of (17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide?

The InChIKey is RYAJHAAJCBNZRE-KTZWSBTESA-N. The full InChI is InChI=1S/C57H105NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-53(61)58-50(49-65-57-56(64)55(63)54(62)52(48-59)66-57)51(60)46-44-42-40-38-36-34-18-16-14-12-10-8-6-4-2/h21-22,24-25,36,38,44,46,50-52,54-57,59-60,62-64H,3-20,23,26-35,37,39-43,45,47-49H2,1-2H3,(H,58,61)/b22-21-,25-24-,38-36+,46-44+.

What are the key properties of (17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide?

(17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide has a molecular weight of 932.47 g/mol, XLogP of 13.35, 47 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (17Z,20Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]dotriaconta-17,20-dienamide is sourced from PubChem (CID 138257595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).