2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide

C44H83NO9 — CID 72764801

About 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide

2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide (PubChem CID 72764801) has the molecular formula C44H83NO9 and a molecular weight of 770.15 g/mol. Its IUPAC name is 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide
• PubChem CID: 72764801
• Molecular Formula: C44H83NO9
• Molecular Weight: 770.15 g/mol
• Exact Mass: 769.61
• IUPAC Name: 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide
• SMILES: CCCCCCCCC=CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCC
• InChI: InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-14-12-10-8-6-4-2/h16-17,30,32,36-42,44,46-51H,3-15,18-29,31,33-35H2,1-2H3,(H,45,52)
• InChIKey: VFAWXXLMKACNQI-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.15
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide?

The IUPAC name of 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide (CID 72764801) is 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide.

What is the SMILES notation for 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide?

The canonical SMILES for 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide is CCCCCCCCC=CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCC.

What is the InChIKey of 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide?

The InChIKey is VFAWXXLMKACNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-14-12-10-8-6-4-2/h16-17,30,32,36-42,44,46-51H,3-15,18-29,31,33-35H2,1-2H3,(H,45,52).

What are the key properties of 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide?

2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide has a molecular weight of 770.15 g/mol, XLogP of 7.69, 36 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide is sourced from PubChem (CID 72764801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).