(18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide

C44H81NO8 — CID 138117045

About (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide

(18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide (PubChem CID 138117045) has the molecular formula C44H81NO8 and a molecular weight of 752.13 g/mol. Its IUPAC name is (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide.

Molecular Properties

• Compound Name: (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide
• PubChem CID: 138117045
• Molecular Formula: C44H81NO8
• Molecular Weight: 752.13 g/mol
• Exact Mass: 751.60
• IUPAC Name: (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide
• SMILES: CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCC
• InChI: InChI=1S/C44H81NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-12-10-8-6-4-2)36-52-44-43(51)42(50)41(49)39(35-46)53-44/h5,7,11,13,31,33,37-39,41-44,46-47,49-51H,3-4,6,8-10,12,14-30,32,34-36H2,1-2H3,(H,45,48)/b7-5-,13-11-,33-31+
• InChIKey: ADTCINSRXFKCGQ-WJADFGSRSA-N
• XLogP: 8.50
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.13
LogP ≤ 5	8.50
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 (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide?

The IUPAC name of (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide (CID 138117045) is (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide.

What is the SMILES notation for (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide?

The canonical SMILES for (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide is CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCC.

What is the InChIKey of (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide?

The InChIKey is ADTCINSRXFKCGQ-WJADFGSRSA-N. The full InChI is InChI=1S/C44H81NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-12-10-8-6-4-2)36-52-44-43(51)42(50)41(49)39(35-46)53-44/h5,7,11,13,31,33,37-39,41-44,46-47,49-51H,3-4,6,8-10,12,14-30,32,34-36H2,1-2H3,(H,45,48)/b7-5-,13-11-,33-31+.

What are the key properties of (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide?

(18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide has a molecular weight of 752.13 g/mol, XLogP of 8.50, 35 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (18Z,21Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]tetracosa-18,21-dienamide is sourced from PubChem (CID 138117045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).