(Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide

C44H84N2O6 — CID 70448528

About (Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide

(Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide (PubChem CID 70448528) has the molecular formula C44H84N2O6 and a molecular weight of 737.16 g/mol. Its IUPAC name is (Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide
• PubChem CID: 70448528
• Molecular Formula: C44H84N2O6
• Molecular Weight: 737.16 g/mol
• Exact Mass: 736.63
• IUPAC Name: (Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O
• InChI: InChI=1S/C44H84N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(44-41(45-38(3)48)43(51)42(50)39(37-47)52-44)40(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19,21,39,41-44,47,50-51H,4-18,20,22-37H2,1-3H3,(H,45,48)/b21-19-/t39-,41+,42-,43-,44-/m1/s1
• InChIKey: GZZUFTQLKSBDNE-QVIHIDASSA-N
• XLogP: 10.06
• TPSA: 119.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.16
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide?

The IUPAC name of (Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide (CID 70448528) is (Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide.

What is the SMILES notation for (Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide?

The canonical SMILES for (Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O.

What is the InChIKey of (Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide?

The InChIKey is GZZUFTQLKSBDNE-QVIHIDASSA-N. The full InChI is InChI=1S/C44H84N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(44-41(45-38(3)48)43(51)42(50)39(37-47)52-44)40(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19,21,39,41-44,47,50-51H,4-18,20,22-37H2,1-3H3,(H,45,48)/b21-19-/t39-,41+,42-,43-,44-/m1/s1.

What are the key properties of (Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide?

(Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide has a molecular weight of 737.16 g/mol, XLogP of 10.06, 35 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide is sourced from PubChem (CID 70448528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).