(9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide

C68H119NO13 — CID 165333922

About (9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide

(9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide (PubChem CID 165333922) has the molecular formula C68H119NO13 and a molecular weight of 1158.69 g/mol. Its IUPAC name is (9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide.

Molecular Properties

• Compound Name: (9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide
• PubChem CID: 165333922
• Molecular Formula: C68H119NO13
• Molecular Weight: 1158.69 g/mol
• Exact Mass: 1157.87
• IUPAC Name: (9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H119NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-33-35-37-39-41-43-45-47-49-51-57(72)56(55-79-67-65(78)63(76)66(59(54-71)81-67)82-68-64(77)62(75)61(74)58(53-70)80-68)69-60(73)52-50-48-46-44-42-40-38-36-34-31-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,31,36,38,41,43,49,51,56-59,61-68,70-72,74-78H,3-5,7,9-11,13,15-17,19,21-23,25-30,32-35,37,39-40,42,44-48,50,52-55H2,1-2H3,(H,69,73)/b8-6-,14-12-,20-18-,31-24-,38-36-,43-41+,51-49+
• InChIKey: ZERUHGVXPPHQBH-YYBBDUNNSA-N
• XLogP: 12.45
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 52
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1158.69
LogP ≤ 5	12.45
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 (9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide?

The IUPAC name of (9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide (CID 165333922) is (9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide.

What is the SMILES notation for (9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide?

The canonical SMILES for (9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide?

The InChIKey is ZERUHGVXPPHQBH-YYBBDUNNSA-N. The full InChI is InChI=1S/C68H119NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-33-35-37-39-41-43-45-47-49-51-57(72)56(55-79-67-65(78)63(76)66(59(54-71)81-67)82-68-64(77)62(75)61(74)58(53-70)80-68)69-60(73)52-50-48-46-44-42-40-38-36-34-31-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,31,36,38,41,43,49,51,56-59,61-68,70-72,74-78H,3-5,7,9-11,13,15-17,19,21-23,25-30,32-35,37,39-40,42,44-48,50,52-55H2,1-2H3,(H,69,73)/b8-6-,14-12-,20-18-,31-24-,38-36-,43-41+,51-49+.

What are the key properties of (9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide?

(9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide has a molecular weight of 1158.69 g/mol, XLogP of 12.45, 52 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]tetracosa-9,12,15,18,21-pentaenamide is sourced from PubChem (CID 165333922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).