(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide

C52H101NO8 — CID 164506650

About (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide

(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide (PubChem CID 164506650) has the molecular formula C52H101NO8 and a molecular weight of 868.38 g/mol. Its IUPAC name is (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide
• PubChem CID: 164506650
• Molecular Formula: C52H101NO8
• Molecular Weight: 868.38 g/mol
• Exact Mass: 867.75
• IUPAC Name: (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C52H101NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-48(56)53-45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)46(55)41-39-37-35-33-31-14-12-10-8-6-4-2/h18-19,45-47,49-52,54-55,57-59H,3-17,20-44H2,1-2H3,(H,53,56)/b19-18-
• InChIKey: ZSIZTUVAGUCBHZ-HNENSFHCSA-N
• XLogP: 12.07
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.38
LogP ≤ 5	12.07
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]oxyhexadecan-2-yl]triacont-19-enamide?

The IUPAC name of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide (CID 164506650) is (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide.

What is the SMILES notation for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide?

The canonical SMILES for (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide?

The InChIKey is ZSIZTUVAGUCBHZ-HNENSFHCSA-N. The full InChI is InChI=1S/C52H101NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-48(56)53-45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)46(55)41-39-37-35-33-31-14-12-10-8-6-4-2/h18-19,45-47,49-52,54-55,57-59H,3-17,20-44H2,1-2H3,(H,53,56)/b19-18-.

What are the key properties of (Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide?

(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide has a molecular weight of 868.38 g/mol, XLogP of 12.07, 45 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]oxyhexadecan-2-yl]triacont-19-enamide is sourced from PubChem (CID 164506650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).