(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide

C57H107NO10 — CID 138122666

About (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide (PubChem CID 138122666) has the molecular formula C57H107NO10 and a molecular weight of 966.48 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide
• PubChem CID: 138122666
• Molecular Formula: C57H107NO10
• Molecular Weight: 966.48 g/mol
• Exact Mass: 965.79
• IUPAC Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide
• SMILES: CCCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C57H107NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-50(61)56(66)58-48(47-67-57-55(65)54(64)53(63)51(46-59)68-57)52(62)49(60)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h26-28,30,36,38,48-55,57,59-65H,3-25,29,31-35,37,39-47H2,1-2H3,(H,58,66)/b27-26-,30-28+,38-36+
• InChIKey: AVMJVSAARARPLQ-FMAITDGWSA-N
• XLogP: 11.51
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 48
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.48
LogP ≤ 5	11.51
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 (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide (CID 138122666) is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide.

What is the SMILES notation for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide?

The canonical SMILES for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide is CCCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide?

The InChIKey is AVMJVSAARARPLQ-FMAITDGWSA-N. The full InChI is InChI=1S/C57H107NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-50(61)56(66)58-48(47-67-57-55(65)54(64)53(63)51(46-59)68-57)52(62)49(60)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h26-28,30,36,38,48-55,57,59-65H,3-25,29,31-35,37,39-47H2,1-2H3,(H,58,66)/b27-26-,30-28+,38-36+.

What are the key properties of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide?

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide has a molecular weight of 966.48 g/mol, XLogP of 11.51, 48 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyheptacos-12-enamide is sourced from PubChem (CID 138122666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).