(4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide

C45H81NO8 — CID 138146023

About (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide

(4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide (PubChem CID 138146023) has the molecular formula C45H81NO8 and a molecular weight of 764.14 g/mol. Its IUPAC name is (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide.

Molecular Properties

• Compound Name: (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide
• PubChem CID: 138146023
• Molecular Formula: C45H81NO8
• Molecular Weight: 764.14 g/mol
• Exact Mass: 763.60
• IUPAC Name: (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide
• SMILES: CCCCCCCC/C=C\C/C=C\CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C45H81NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-39(48)38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)46-41(49)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h22,24-26,29,31-32,34,38-40,42-45,47-48,50-52H,3-21,23,27-28,30,33,35-37H2,1-2H3,(H,46,49)/b25-22-,26-24+,31-29-,34-32+
• InChIKey: DPLZIXMUWFSEHC-GXOVGFTGSA-N
• XLogP: 8.67
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.14
LogP ≤ 5	8.67
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 (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide?

The IUPAC name of (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide (CID 138146023) is (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide.

What is the SMILES notation for (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide?

The canonical SMILES for (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide is CCCCCCCC/C=C\C/C=C\CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide?

The InChIKey is DPLZIXMUWFSEHC-GXOVGFTGSA-N. The full InChI is InChI=1S/C45H81NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-39(48)38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)46-41(49)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h22,24-26,29,31-32,34,38-40,42-45,47-48,50-52H,3-21,23,27-28,30,33,35-37H2,1-2H3,(H,46,49)/b25-22-,26-24+,31-29-,34-32+.

What are the key properties of (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide?

(4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide has a molecular weight of 764.14 g/mol, XLogP of 8.67, 35 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-4,8-dien-2-yl]hexadeca-4,7-dienamide is sourced from PubChem (CID 138146023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).