(13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide

C61H115NO8 — CID 138271367

About (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide

(13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide (PubChem CID 138271367) has the molecular formula C61H115NO8 and a molecular weight of 990.59 g/mol. Its IUPAC name is (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide.

Molecular Properties

• Compound Name: (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide
• PubChem CID: 138271367
• Molecular Formula: C61H115NO8
• Molecular Weight: 990.59 g/mol
• Exact Mass: 989.86
• IUPAC Name: (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H115NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,28-29,48,50,54-56,58-61,63-64,66-68H,3-22,24,26-27,30-47,49,51-53H2,1-2H3,(H,62,65)/b25-23-,29-28-,50-48+
• InChIKey: UIDJWJKWLMDPBC-JNHLLKKHSA-N
• XLogP: 15.13
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.59
LogP ≤ 5	15.13
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 (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide?

The IUPAC name of (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide (CID 138271367) is (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide.

What is the SMILES notation for (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide?

The canonical SMILES for (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide?

The InChIKey is UIDJWJKWLMDPBC-JNHLLKKHSA-N. The full InChI is InChI=1S/C61H115NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,28-29,48,50,54-56,58-61,63-64,66-68H,3-22,24,26-27,30-47,49,51-53H2,1-2H3,(H,62,65)/b25-23-,29-28-,50-48+.

What are the key properties of (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide?

(13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide has a molecular weight of 990.59 g/mol, XLogP of 15.13, 52 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]octacosa-13,16-dienamide is sourced from PubChem (CID 138271367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).