(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide

C45H85NO8 — CID 138306823

About (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide (PubChem CID 138306823) has the molecular formula C45H85NO8 and a molecular weight of 768.17 g/mol. Its IUPAC name is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide
• PubChem CID: 138306823
• Molecular Formula: C45H85NO8
• Molecular Weight: 768.17 g/mol
• Exact Mass: 767.63
• IUPAC Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide
• SMILES: CCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C45H85NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(49)46-38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)39(48)34-32-30-28-26-24-14-12-10-8-6-4-2/h19-20,32,34,38-40,42-45,47-48,50-52H,3-18,21-31,33,35-37H2,1-2H3,(H,46,49)/b20-19-,34-32+
• InChIKey: YOIHEMYFWYAICT-MXTYHZQLSA-N
• XLogP: 9.11
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.17
LogP ≤ 5	9.11
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]oxyhexadec-4-en-2-yl]tricos-11-enamide?

The IUPAC name of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide (CID 138306823) is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide.

What is the SMILES notation for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide?

The canonical SMILES for (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide is CCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide?

The InChIKey is YOIHEMYFWYAICT-MXTYHZQLSA-N. The full InChI is InChI=1S/C45H85NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(49)46-38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)39(48)34-32-30-28-26-24-14-12-10-8-6-4-2/h19-20,32,34,38-40,42-45,47-48,50-52H,3-18,21-31,33,35-37H2,1-2H3,(H,46,49)/b20-19-,34-32+.

What are the key properties of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide?

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide has a molecular weight of 768.17 g/mol, XLogP of 9.11, 37 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]oxyhexadec-4-en-2-yl]tricos-11-enamide is sourced from PubChem (CID 138306823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).