(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide

C63H121NO8 — CID 138258869

About (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide (PubChem CID 138258869) has the molecular formula C63H121NO8 and a molecular weight of 1020.66 g/mol. Its IUPAC name is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide
• PubChem CID: 138258869
• Molecular Formula: C63H121NO8
• Molecular Weight: 1020.66 g/mol
• Exact Mass: 1019.91
• IUPAC Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H121NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-59(67)64-56(55-71-63-62(70)61(69)60(68)58(54-65)72-63)57(66)52-50-48-46-44-42-40-38-36-34-32-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,50,52,56-58,60-63,65-66,68-70H,3-26,29-49,51,53-55H2,1-2H3,(H,64,67)/b28-27-,52-50+
• InChIKey: SBURKWFDZYXPMS-GXGRFWOVSA-N
• XLogP: 16.14
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 55
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.66
LogP ≤ 5	16.14
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-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide?

The IUPAC name of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide (CID 138258869) is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide.

What is the SMILES notation for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide?

The canonical SMILES for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide?

The InChIKey is SBURKWFDZYXPMS-GXGRFWOVSA-N. The full InChI is InChI=1S/C63H121NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-59(67)64-56(55-71-63-62(70)61(69)60(68)58(54-65)72-63)57(66)52-50-48-46-44-42-40-38-36-34-32-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,50,52,56-58,60-63,65-66,68-70H,3-26,29-49,51,53-55H2,1-2H3,(H,64,67)/b28-27-,52-50+.

What are the key properties of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide?

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide has a molecular weight of 1020.66 g/mol, XLogP of 16.14, 55 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-4-en-2-yl]hentriacont-16-enamide is sourced from PubChem (CID 138258869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).