(Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide

C30H49NO7 — CID 101464827

About (Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide

(Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide (PubChem CID 101464827) has the molecular formula C30H49NO7 and a molecular weight of 535.72 g/mol. Its IUPAC name is (Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide.

Molecular Properties

• Compound Name: (Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide
• PubChem CID: 101464827
• Molecular Formula: C30H49NO7
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.35
• IUPAC Name: (Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide
• SMILES: CCCC/C=C\CCCCCCCCCCCC(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C30H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(33)31-23-18-20-24(21-19-23)37-30-29(36)28(35)27(34)25(22-32)38-30/h5-6,18-21,25,27-30,32,34-36H,2-4,7-17,22H2,1H3,(H,31,33)/b6-5-/t25-,27-,28+,29-,30-/m1/s1
• InChIKey: YXQUXAIAMXLWOE-BNOIUHHASA-N
• XLogP: 4.84
• TPSA: 128.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.72
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide?

The IUPAC name of (Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide (CID 101464827) is (Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide.

What is the SMILES notation for (Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide?

The canonical SMILES for (Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide is CCCC/C=C\CCCCCCCCCCCC(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of (Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide?

The InChIKey is YXQUXAIAMXLWOE-BNOIUHHASA-N. The full InChI is InChI=1S/C30H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(33)31-23-18-20-24(21-19-23)37-30-29(36)28(35)27(34)25(22-32)38-30/h5-6,18-21,25,27-30,32,34-36H,2-4,7-17,22H2,1H3,(H,31,33)/b6-5-/t25-,27-,28+,29-,30-/m1/s1.

What are the key properties of (Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide?

(Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide has a molecular weight of 535.72 g/mol, XLogP of 4.84, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide is sourced from PubChem (CID 101464827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).