(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide

C65H121NO8 — CID 138313820

About (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide (PubChem CID 138313820) has the molecular formula C65H121NO8 and a molecular weight of 1044.68 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide
• PubChem CID: 138313820
• Molecular Formula: C65H121NO8
• Molecular Weight: 1044.68 g/mol
• Exact Mass: 1043.91
• IUPAC Name: (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide
• SMILES: CCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H121NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-61(69)66-58(57-73-65-64(72)63(71)62(70)60(56-67)74-65)59(68)54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h18,20,27-28,44,46,52,54,58-60,62-65,67-68,70-72H,3-17,19,21-26,29-43,45,47-51,53,55-57H2,1-2H3,(H,66,69)/b20-18+,28-27-,46-44+,54-52+
• InChIKey: ZKFVXIXMCQXYKN-NWQQUSEZSA-N
• XLogP: 16.47
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 55
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.68
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide (CID 138313820) is (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide is CCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide?

The InChIKey is ZKFVXIXMCQXYKN-NWQQUSEZSA-N. The full InChI is InChI=1S/C65H121NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-61(69)66-58(57-73-65-64(72)63(71)62(70)60(56-67)74-65)59(68)54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h18,20,27-28,44,46,52,54,58-60,62-65,67-68,70-72H,3-17,19,21-26,29-43,45,47-51,53,55-57H2,1-2H3,(H,66,69)/b20-18+,28-27-,46-44+,54-52+.

What are the key properties of (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide?

(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide has a molecular weight of 1044.68 g/mol, XLogP of 16.47, 55 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosa-4,8,12-trien-2-yl]octatriacont-21-enamide is sourced from PubChem (CID 138313820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).