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

C43H81NO8 — CID 138186961

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

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]docos-11-enamide (PubChem CID 138186961) has the molecular formula C43H81NO8 and a molecular weight of 740.12 g/mol. Its IUPAC name is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]docos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]docos-11-enamide
• PubChem CID: 138186961
• Molecular Formula: C43H81NO8
• Molecular Weight: 740.12 g/mol
• Exact Mass: 739.60
• IUPAC Name: (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]docos-11-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCC
• InChI: InChI=1S/C43H81NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-14-12-10-8-6-4-2/h18-19,30,32,36-38,40-43,45-46,48-50H,3-17,20-29,31,33-35H2,1-2H3,(H,44,47)/b19-18-,32-30+
• InChIKey: JMZDLSUCLVMGFL-XUXRLMLDSA-N
• XLogP: 8.33
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.12
LogP ≤ 5	8.33
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]oxypentadec-4-en-2-yl]docos-11-enamide?

The IUPAC name of (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]docos-11-enamide (CID 138186961) is (Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]docos-11-enamide.

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

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

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

The InChIKey is JMZDLSUCLVMGFL-XUXRLMLDSA-N. The full InChI is InChI=1S/C43H81NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-14-12-10-8-6-4-2/h18-19,30,32,36-38,40-43,45-46,48-50H,3-17,20-29,31,33-35H2,1-2H3,(H,44,47)/b19-18-,32-30+.

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

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]docos-11-enamide has a molecular weight of 740.12 g/mol, XLogP of 8.33, 35 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]oxypentadec-4-en-2-yl]docos-11-enamide is sourced from PubChem (CID 138186961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).