(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide

C67H131NO8 — CID 138135011

About (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide

(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide (PubChem CID 138135011) has the molecular formula C67H131NO8 and a molecular weight of 1078.78 g/mol. Its IUPAC name is (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide
• PubChem CID: 138135011
• Molecular Formula: C67H131NO8
• Molecular Weight: 1078.78 g/mol
• Exact Mass: 1077.99
• IUPAC Name: (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-63(71)68-60(59-75-67-66(74)65(73)64(72)62(58-69)76-67)61(70)56-54-52-50-48-46-44-42-40-38-36-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,60-62,64-67,69-70,72-74H,3-27,30-59H2,1-2H3,(H,68,71)/b29-28-
• InChIKey: CHOKOLIPBSDZSD-ZIADKAODSA-N
• XLogP: 17.92
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 60
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.78
LogP ≤ 5	17.92
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-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide?

The IUPAC name of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide (CID 138135011) is (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide.

What is the SMILES notation for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide?

The canonical SMILES for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide?

The InChIKey is CHOKOLIPBSDZSD-ZIADKAODSA-N. The full InChI is InChI=1S/C67H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-63(71)68-60(59-75-67-66(74)65(73)64(72)62(58-69)76-67)61(70)56-54-52-50-48-46-44-42-40-38-36-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,60-62,64-67,69-70,72-74H,3-27,30-59H2,1-2H3,(H,68,71)/b29-28-.

What are the key properties of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide?

(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide has a molecular weight of 1078.78 g/mol, XLogP of 17.92, 60 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-yl]tritriacont-18-enamide is sourced from PubChem (CID 138135011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).