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

C70H133NO10 — CID 138237949

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

(21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-8-en-2-yl]-2-hydroxydotetraconta-21,24-dienamide (PubChem CID 138237949) has the molecular formula C70H133NO10 and a molecular weight of 1148.83 g/mol. Its IUPAC name is (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-8-en-2-yl]-2-hydroxydotetraconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-8-en-2-yl]-2-hydroxydotetraconta-21,24-dienamide
• PubChem CID: 138237949
• Molecular Formula: C70H133NO10
• Molecular Weight: 1148.83 g/mol
• Exact Mass: 1147.99
• IUPAC Name: (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-8-en-2-yl]-2-hydroxydotetraconta-21,24-dienamide
• SMILES: CCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H133NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-63(74)69(79)71-61(60-80-70-68(78)67(77)66(76)64(59-72)81-70)65(75)62(73)57-55-53-51-49-47-45-43-20-18-16-14-12-10-8-6-4-2/h28-29,31-32,49,51,61-68,70,72-78H,3-27,30,33-48,50,52-60H2,1-2H3,(H,71,79)/b29-28-,32-31-,51-49+
• InChIKey: PPIDFOOQUMZGGH-TXAWTGDTSA-N
• XLogP: 16.58
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 61
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.83
LogP ≤ 5	16.58
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]oxydocos-8-en-2-yl]-2-hydroxydotetraconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-8-en-2-yl]-2-hydroxydotetraconta-21,24-dienamide (CID 138237949) is (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-8-en-2-yl]-2-hydroxydotetraconta-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]oxydocos-8-en-2-yl]-2-hydroxydotetraconta-21,24-dienamide?

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

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

The InChIKey is PPIDFOOQUMZGGH-TXAWTGDTSA-N. The full InChI is InChI=1S/C70H133NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-63(74)69(79)71-61(60-80-70-68(78)67(77)66(76)64(59-72)81-70)65(75)62(73)57-55-53-51-49-47-45-43-20-18-16-14-12-10-8-6-4-2/h28-29,31-32,49,51,61-68,70,72-78H,3-27,30,33-48,50,52-60H2,1-2H3,(H,71,79)/b29-28-,32-31-,51-49+.

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

(21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-8-en-2-yl]-2-hydroxydotetraconta-21,24-dienamide has a molecular weight of 1148.83 g/mol, XLogP of 16.58, 61 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]oxydocos-8-en-2-yl]-2-hydroxydotetraconta-21,24-dienamide is sourced from PubChem (CID 138237949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).