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

C48H89NO8 — CID 138222455

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

(13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]octacosa-13,16-dienamide (PubChem CID 138222455) has the molecular formula C48H89NO8 and a molecular weight of 808.24 g/mol. Its IUPAC name is (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-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]oxytetradec-4-en-2-yl]octacosa-13,16-dienamide
• PubChem CID: 138222455
• Molecular Formula: C48H89NO8
• Molecular Weight: 808.24 g/mol
• Exact Mass: 807.66
• IUPAC Name: (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]octacosa-13,16-dienamide
• SMILES: CCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C48H89NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-12-10-8-6-4-2)40-56-48-47(55)46(54)45(53)43(39-50)57-48/h18-19,21-22,35,37,41-43,45-48,50-51,53-55H,3-17,20,23-34,36,38-40H2,1-2H3,(H,49,52)/b19-18-,22-21-,37-35+
• InChIKey: NTICIHVKBQQYDQ-KFUQXHDGSA-N
• XLogP: 10.06
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.24
LogP ≤ 5	10.06
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]oxytetradec-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]oxytetradec-4-en-2-yl]octacosa-13,16-dienamide (CID 138222455) is (13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-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]oxytetradec-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]oxytetradec-4-en-2-yl]octacosa-13,16-dienamide is CCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

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

The InChIKey is NTICIHVKBQQYDQ-KFUQXHDGSA-N. The full InChI is InChI=1S/C48H89NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-12-10-8-6-4-2)40-56-48-47(55)46(54)45(53)43(39-50)57-48/h18-19,21-22,35,37,41-43,45-48,50-51,53-55H,3-17,20,23-34,36,38-40H2,1-2H3,(H,49,52)/b19-18-,22-21-,37-35+.

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

(13Z,16Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]octacosa-13,16-dienamide has a molecular weight of 808.24 g/mol, XLogP of 10.06, 39 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]oxytetradec-4-en-2-yl]octacosa-13,16-dienamide is sourced from PubChem (CID 138222455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).