(Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide

C47H86N2O3S — CID 152587535

About (Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide

(Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide (PubChem CID 152587535) has the molecular formula C47H86N2O3S and a molecular weight of 759.28 g/mol. Its IUPAC name is (Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide
• PubChem CID: 152587535
• Molecular Formula: C47H86N2O3S
• Molecular Weight: 759.28 g/mol
• Exact Mass: 758.64
• IUPAC Name: (Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CSc1ccccn1)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C47H86N2O3S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39-45(51)49-43(42-53-46-40-36-37-41-48-46)47(52)44(50)38-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,36-37,40-41,43-44,47,50,52H,3-16,19-35,38-39,42H2,1-2H3,(H,49,51)/b18-17-/t43-,44+,47-/m0/s1
• InChIKey: YUTQCRWOPXRMNM-LVBQLPPMSA-N
• XLogP: 13.85
• TPSA: 82.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.28
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide?

The IUPAC name of (Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide (CID 152587535) is (Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide.

What is the SMILES notation for (Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide?

The canonical SMILES for (Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CSc1ccccn1)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide?

The InChIKey is YUTQCRWOPXRMNM-LVBQLPPMSA-N. The full InChI is InChI=1S/C47H86N2O3S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39-45(51)49-43(42-53-46-40-36-37-41-48-46)47(52)44(50)38-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,36-37,40-41,43-44,47,50,52H,3-16,19-35,38-39,42H2,1-2H3,(H,49,51)/b18-17-/t43-,44+,47-/m0/s1.

What are the key properties of (Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide?

(Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide has a molecular weight of 759.28 g/mol, XLogP of 13.85, 40 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide is sourced from PubChem (CID 152587535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).