(21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide

C60H113NO10 — CID 138217329

About (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide

(21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide (PubChem CID 138217329) has the molecular formula C60H113NO10 and a molecular weight of 1008.56 g/mol. Its IUPAC name is (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide
• PubChem CID: 138217329
• Molecular Formula: C60H113NO10
• Molecular Weight: 1008.56 g/mol
• Exact Mass: 1007.84
• IUPAC Name: (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide
• SMILES: CCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H113NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-53(64)59(69)61-51(50-70-60-58(68)57(67)56(66)54(49-62)71-60)55(65)52(63)47-45-43-41-12-10-8-6-4-2/h12,22-23,25-26,41,51-58,60,62-68H,3-11,13-21,24,27-40,42-50H2,1-2H3,(H,61,69)/b23-22-,26-25-,41-12+
• InChIKey: NDCHWYKMURMDIF-CKHZDRLSSA-N
• XLogP: 12.68
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 51
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.56
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide (CID 138217329) is (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide.

What is the SMILES notation for (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide?

The canonical SMILES for (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide is CCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCC.

What is the InChIKey of (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide?

The InChIKey is NDCHWYKMURMDIF-CKHZDRLSSA-N. The full InChI is InChI=1S/C60H113NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-53(64)59(69)61-51(50-70-60-58(68)57(67)56(66)54(49-62)71-60)55(65)52(63)47-45-43-41-12-10-8-6-4-2/h12,22-23,25-26,41,51-58,60,62-68H,3-11,13-21,24,27-40,42-50H2,1-2H3,(H,61,69)/b23-22-,26-25-,41-12+.

What are the key properties of (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide?

(21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide has a molecular weight of 1008.56 g/mol, XLogP of 12.68, 51 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxytetraconta-21,24-dienamide is sourced from PubChem (CID 138217329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).