(Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide

C58H105NO13 — CID 165197878

About (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide

(Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide (PubChem CID 165197878) has the molecular formula C58H105NO13 and a molecular weight of 1024.47 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide
• PubChem CID: 165197878
• Molecular Formula: C58H105NO13
• Molecular Weight: 1024.47 g/mol
• Exact Mass: 1023.76
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C58H105NO13/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-47(62)46(59-50(63)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2)45-69-57-55(68)53(66)56(49(44-61)71-57)72-58-54(67)52(65)51(64)48(43-60)70-58/h20,22,24-25,31,33,39,41,46-49,51-58,60-62,64-68H,3-19,21,23,26-30,32,34-38,40,42-45H2,1-2H3,(H,59,63)/b22-20-,25-24+,33-31+,41-39+
• InChIKey: CQIPGCCFRFQADG-XVIMXOMFSA-N
• XLogP: 9.22
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 45
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1024.47
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide (CID 165197878) is (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide is CCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide?

The InChIKey is CQIPGCCFRFQADG-XVIMXOMFSA-N. The full InChI is InChI=1S/C58H105NO13/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-47(62)46(59-50(63)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2)45-69-57-55(68)53(66)56(49(44-61)71-57)72-58-54(67)52(65)51(64)48(43-60)70-58/h20,22,24-25,31,33,39,41,46-49,51-58,60-62,64-68H,3-19,21,23,26-30,32,34-38,40,42-45H2,1-2H3,(H,59,63)/b22-20-,25-24+,33-31+,41-39+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide?

(Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide has a molecular weight of 1024.47 g/mol, XLogP of 9.22, 45 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosa-4,8,12-trien-2-yl]henicos-11-enamide is sourced from PubChem (CID 165197878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).