2-hydroxy-N-[3-hydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide

C47H89NO9 — CID 163108838

About 2-hydroxy-N-[3-hydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide

2-hydroxy-N-[3-hydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide (PubChem CID 163108838) has the molecular formula C47H89NO9 and a molecular weight of 812.23 g/mol. Its IUPAC name is 2-hydroxy-N-[3-hydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[3-hydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide
• PubChem CID: 163108838
• Molecular Formula: C47H89NO9
• Molecular Weight: 812.23 g/mol
• Exact Mass: 811.65
• IUPAC Name: 2-hydroxy-N-[3-hydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide
• SMILES: CCCCCCCCCCCCCCCCCCC=CCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCC(C)C
• InChI: InChI=1S/C47H89NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-41(51)46(55)48-39(37-56-47-45(54)44(53)43(52)42(36-49)57-47)40(50)34-31-28-25-23-20-21-24-27-30-33-38(2)3/h26,29,31,34,38-45,47,49-54H,4-25,27-28,30,32-33,35-37H2,1-3H3,(H,48,55)
• InChIKey: FYXAVLWZWPGLJB-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.23
LogP ≤ 5	8.72
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-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide?

The IUPAC name of 2-hydroxy-N-[3-hydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide (CID 163108838) is 2-hydroxy-N-[3-hydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide.

What is the SMILES notation for 2-hydroxy-N-[3-hydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide?

The canonical SMILES for 2-hydroxy-N-[3-hydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide is CCCCCCCCCCCCCCCCCCC=CCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCC(C)C.

What is the InChIKey of 2-hydroxy-N-[3-hydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide?

The InChIKey is FYXAVLWZWPGLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H89NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-41(51)46(55)48-39(37-56-47-45(54)44(53)43(52)42(36-49)57-47)40(50)34-31-28-25-23-20-21-24-27-30-33-38(2)3/h26,29,31,34,38-45,47,49-54H,4-25,27-28,30,32-33,35-37H2,1-3H3,(H,48,55).

What are the key properties of 2-hydroxy-N-[3-hydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide?

2-hydroxy-N-[3-hydroxy-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide has a molecular weight of 812.23 g/mol, XLogP of 8.72, 38 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-15-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracos-5-enamide is sourced from PubChem (CID 163108838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).