(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-hydroxydotriaconta-4,8,12-trien-2-yl]henicos-11-enamide

C65H119NO13 — CID 165246028

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-hydroxydotriaconta-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-hydroxydotriaconta-4,8,12-trien-2-yl]henicos-11-enamide (PubChem CID 165246028) has the molecular formula C65H119NO13 and a molecular weight of 1122.66 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-hydroxydotriaconta-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-hydroxydotriaconta-4,8,12-trien-2-yl]henicos-11-enamide
• PubChem CID: 165246028
• Molecular Formula: C65H119NO13
• Molecular Weight: 1122.66 g/mol
• Exact Mass: 1121.87
• 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-hydroxydotriaconta-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/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H119NO13/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-54(69)53(66-57(70)49-47-45-43-41-39-37-35-33-22-20-18-16-14-12-10-8-6-4-2)52-76-64-62(75)60(73)63(56(51-68)78-64)79-65-61(74)59(72)58(71)55(50-67)77-65/h20,22,31-32,38,40,46,48,53-56,58-65,67-69,71-75H,3-19,21,23-30,33-37,39,41-45,47,49-52H2,1-2H3,(H,66,70)/b22-20-,32-31+,40-38+,48-46+
• InChIKey: KZTWQFBLSIACSH-QJTNNNQYSA-N
• XLogP: 11.95
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 52
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1122.66
LogP ≤ 5	11.95
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-hydroxydotriaconta-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-hydroxydotriaconta-4,8,12-trien-2-yl]henicos-11-enamide (CID 165246028) 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-hydroxydotriaconta-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-hydroxydotriaconta-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-hydroxydotriaconta-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/CCCCCCCCCCCCCCCCCCC.

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-hydroxydotriaconta-4,8,12-trien-2-yl]henicos-11-enamide?

The InChIKey is KZTWQFBLSIACSH-QJTNNNQYSA-N. The full InChI is InChI=1S/C65H119NO13/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-54(69)53(66-57(70)49-47-45-43-41-39-37-35-33-22-20-18-16-14-12-10-8-6-4-2)52-76-64-62(75)60(73)63(56(51-68)78-64)79-65-61(74)59(72)58(71)55(50-67)77-65/h20,22,31-32,38,40,46,48,53-56,58-65,67-69,71-75H,3-19,21,23-30,33-37,39,41-45,47,49-52H2,1-2H3,(H,66,70)/b22-20-,32-31+,40-38+,48-46+.

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-hydroxydotriaconta-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-hydroxydotriaconta-4,8,12-trien-2-yl]henicos-11-enamide has a molecular weight of 1122.66 g/mol, XLogP of 11.95, 52 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-hydroxydotriaconta-4,8,12-trien-2-yl]henicos-11-enamide is sourced from PubChem (CID 165246028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).