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

C52H99NO8 — CID 138206917

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

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]octadec-11-enamide (PubChem CID 138206917) has the molecular formula C52H99NO8 and a molecular weight of 866.36 g/mol. Its IUPAC name is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]octadec-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]octadec-11-enamide
• PubChem CID: 138206917
• Molecular Formula: C52H99NO8
• Molecular Weight: 866.36 g/mol
• Exact Mass: 865.74
• IUPAC Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]octadec-11-enamide
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H99NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-46(55)45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)53-48(56)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h14,16,39,41,45-47,49-52,54-55,57-59H,3-13,15,17-38,40,42-44H2,1-2H3,(H,53,56)/b16-14-,41-39+
• InChIKey: LWSKGBCCQZWXPO-CMOWHFIBSA-N
• XLogP: 11.84
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.36
LogP ≤ 5	11.84
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]oxyoctacos-4-en-2-yl]octadec-11-enamide?

The IUPAC name of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]octadec-11-enamide (CID 138206917) is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]octadec-11-enamide.

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

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

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

The InChIKey is LWSKGBCCQZWXPO-CMOWHFIBSA-N. The full InChI is InChI=1S/C52H99NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-46(55)45(44-60-52-51(59)50(58)49(57)47(43-54)61-52)53-48(56)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h14,16,39,41,45-47,49-52,54-55,57-59H,3-13,15,17-38,40,42-44H2,1-2H3,(H,53,56)/b16-14-,41-39+.

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

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]octadec-11-enamide has a molecular weight of 866.36 g/mol, XLogP of 11.84, 44 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]oxyoctacos-4-en-2-yl]octadec-11-enamide is sourced from PubChem (CID 138206917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).