(12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide

C61H105NO13 — CID 165330762

About (12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide

(12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide (PubChem CID 165330762) has the molecular formula C61H105NO13 and a molecular weight of 1060.50 g/mol. Its IUPAC name is (12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide.

Molecular Properties

• Compound Name: (12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide
• PubChem CID: 165330762
• Molecular Formula: C61H105NO13
• Molecular Weight: 1060.50 g/mol
• Exact Mass: 1059.76
• IUPAC Name: (12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=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/C61H105NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-53(66)62-49(50(65)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-72-60-58(71)56(69)59(52(47-64)74-60)75-61-57(70)55(68)54(67)51(46-63)73-61/h5,7,11,13,17,19,23,25-26,28,34,36,42,44,49-52,54-61,63-65,67-71H,3-4,6,8-10,12,14-16,18,20-22,24,27,29-33,35,37-41,43,45-48H2,1-2H3,(H,62,66)/b7-5-,13-11-,19-17-,25-23-,28-26+,36-34+,44-42+
• InChIKey: YRXPRFDGOOQKSC-SPISTHBKSA-N
• XLogP: 9.72
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 45
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1060.50
LogP ≤ 5	9.72
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 (12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide?

The IUPAC name of (12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide (CID 165330762) is (12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide.

What is the SMILES notation for (12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide?

The canonical SMILES for (12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=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 (12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide?

The InChIKey is YRXPRFDGOOQKSC-SPISTHBKSA-N. The full InChI is InChI=1S/C61H105NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-53(66)62-49(50(65)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-72-60-58(71)56(69)59(52(47-64)74-60)75-61-57(70)55(68)54(67)51(46-63)73-61/h5,7,11,13,17,19,23,25-26,28,34,36,42,44,49-52,54-61,63-65,67-71H,3-4,6,8-10,12,14-16,18,20-22,24,27,29-33,35,37-41,43,45-48H2,1-2H3,(H,62,66)/b7-5-,13-11-,19-17-,25-23-,28-26+,36-34+,44-42+.

What are the key properties of (12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide?

(12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide has a molecular weight of 1060.50 g/mol, XLogP of 9.72, 45 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z,15Z,18Z,21Z)-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]tetracosa-12,15,18,21-tetraenamide is sourced from PubChem (CID 165330762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).