(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide

C44H79NO8 — CID 138156778

About (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide (PubChem CID 138156778) has the molecular formula C44H79NO8 and a molecular weight of 750.11 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide
• PubChem CID: 138156778
• Molecular Formula: C44H79NO8
• Molecular Weight: 750.11 g/mol
• Exact Mass: 749.58
• IUPAC Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide
• SMILES: CCCCCCCC/C=C\CCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCC
• InChI: InChI=1S/C44H79NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(47)37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)45-40(48)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h18-19,21,23-25,31,33,37-39,41-44,46-47,49-51H,3-17,20,22,26-30,32,34-36H2,1-2H3,(H,45,48)/b19-18+,24-21-,25-23+,33-31+
• InChIKey: FWYAHAAWTRIRCH-MYQGFQRLSA-N
• XLogP: 8.28
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.11
LogP ≤ 5	8.28
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-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide (CID 138156778) is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide is CCCCCCCC/C=C\CCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide?

The InChIKey is FWYAHAAWTRIRCH-MYQGFQRLSA-N. The full InChI is InChI=1S/C44H79NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(47)37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)45-40(48)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h18-19,21,23-25,31,33,37-39,41-44,46-47,49-51H,3-17,20,22,26-30,32,34-36H2,1-2H3,(H,45,48)/b19-18+,24-21-,25-23+,33-31+.

What are the key properties of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide?

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide has a molecular weight of 750.11 g/mol, XLogP of 8.28, 34 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadec-7-enamide is sourced from PubChem (CID 138156778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).