(Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide

C29H51N3O6 — CID 101362774

About (Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide

(Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide (PubChem CID 101362774) has the molecular formula C29H51N3O6 and a molecular weight of 537.74 g/mol. Its IUPAC name is (Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide
• PubChem CID: 101362774
• Molecular Formula: C29H51N3O6
• Molecular Weight: 537.74 g/mol
• Exact Mass: 537.38
• IUPAC Name: (Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)Nc1cccc(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)n1
• InChI: InChI=1S/C29H51N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(36)32-26-19-17-18-25(31-26)30-21-23(34)28(37)29(38)24(35)22-33/h9-10,17-19,23-24,28-29,33-35,37-38H,2-8,11-16,20-22H2,1H3,(H2,30,31,32,36)/b10-9-/t23-,24+,28+,29+/m0/s1
• InChIKey: LHTQVPJEKTYCNT-LFOAFVLISA-N
• XLogP: 3.91
• TPSA: 155.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.74
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	7
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 (Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide?

The IUPAC name of (Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide (CID 101362774) is (Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide.

What is the SMILES notation for (Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide?

The canonical SMILES for (Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)Nc1cccc(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)n1.

What is the InChIKey of (Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide?

The InChIKey is LHTQVPJEKTYCNT-LFOAFVLISA-N. The full InChI is InChI=1S/C29H51N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(36)32-26-19-17-18-25(31-26)30-21-23(34)28(37)29(38)24(35)22-33/h9-10,17-19,23-24,28-29,33-35,37-38H,2-8,11-16,20-22H2,1H3,(H2,30,31,32,36)/b10-9-/t23-,24+,28+,29+/m0/s1.

What are the key properties of (Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide?

(Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide has a molecular weight of 537.74 g/mol, XLogP of 3.91, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-pyridinyl]octadec-9-enamide is sourced from PubChem (CID 101362774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).