(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]octatriacont-21-enamide

C66H129NO8 — CID 138246785

About (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]octatriacont-21-enamide

(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]octatriacont-21-enamide (PubChem CID 138246785) has the molecular formula C66H129NO8 and a molecular weight of 1064.76 g/mol. Its IUPAC name is (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]octatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]octatriacont-21-enamide
• PubChem CID: 138246785
• Molecular Formula: C66H129NO8
• Molecular Weight: 1064.76 g/mol
• Exact Mass: 1063.97
• IUPAC Name: (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]octatriacont-21-enamide
• SMILES: CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H129NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-62(70)67-59(58-74-66-65(73)64(72)63(71)61(57-68)75-66)60(69)55-53-51-49-47-45-43-41-39-20-18-16-14-12-10-8-6-4-2/h27-28,59-61,63-66,68-69,71-73H,3-26,29-58H2,1-2H3,(H,67,70)/b28-27-
• InChIKey: QQUDLTOOBGVKKX-DQSJHHFOSA-N
• XLogP: 17.53
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 59
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.76
LogP ≤ 5	17.53
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]oxydocosan-2-yl]octatriacont-21-enamide?

The IUPAC name of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]octatriacont-21-enamide (CID 138246785) is (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]octatriacont-21-enamide.

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

The canonical SMILES for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]octatriacont-21-enamide is CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]octatriacont-21-enamide?

The InChIKey is QQUDLTOOBGVKKX-DQSJHHFOSA-N. The full InChI is InChI=1S/C66H129NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-62(70)67-59(58-74-66-65(73)64(72)63(71)61(57-68)75-66)60(69)55-53-51-49-47-45-43-41-39-20-18-16-14-12-10-8-6-4-2/h27-28,59-61,63-66,68-69,71-73H,3-26,29-58H2,1-2H3,(H,67,70)/b28-27-.

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

(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]octatriacont-21-enamide has a molecular weight of 1064.76 g/mol, XLogP of 17.53, 59 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]oxydocosan-2-yl]octatriacont-21-enamide is sourced from PubChem (CID 138246785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).