(2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[(Z)-heptadec-9-enyl]-2-hydroxypropanamide

C28H52N2O8 — CID 139589837

About (2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[(Z)-heptadec-9-enyl]-2-hydroxypropanamide

(2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[(Z)-heptadec-9-enyl]-2-hydroxypropanamide (PubChem CID 139589837) has the molecular formula C28H52N2O8 and a molecular weight of 544.73 g/mol. Its IUPAC name is (2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[(Z)-heptadec-9-enyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[(Z)-heptadec-9-enyl]-2-hydroxypropanamide
• PubChem CID: 139589837
• Molecular Formula: C28H52N2O8
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.37
• IUPAC Name: (2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[(Z)-heptadec-9-enyl]-2-hydroxypropanamide
• SMILES: CCCCCCC/C=C\CCCCCCCCNC(=O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C28H52N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-27(36)22(33)20-37-28-24(30-21(2)32)26(35)25(34)23(19-31)38-28/h9-10,22-26,28,31,33-35H,3-8,11-20H2,1-2H3,(H,29,36)(H,30,32)/b10-9-/t22-,23-,24-,25-,26-,28+/m1/s1
• InChIKey: ZDCYNELOZAGMDN-ZLMYTBRYSA-N
• XLogP: 2.07
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	6
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 (2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[(Z)-heptadec-9-enyl]-2-hydroxypropanamide?

The IUPAC name of (2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[(Z)-heptadec-9-enyl]-2-hydroxypropanamide (CID 139589837) is (2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[(Z)-heptadec-9-enyl]-2-hydroxypropanamide.

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

The canonical SMILES for (2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[(Z)-heptadec-9-enyl]-2-hydroxypropanamide is CCCCCCC/C=C\CCCCCCCCNC(=O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O.

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

The InChIKey is ZDCYNELOZAGMDN-ZLMYTBRYSA-N. The full InChI is InChI=1S/C28H52N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-27(36)22(33)20-37-28-24(30-21(2)32)26(35)25(34)23(19-31)38-28/h9-10,22-26,28,31,33-35H,3-8,11-20H2,1-2H3,(H,29,36)(H,30,32)/b10-9-/t22-,23-,24-,25-,26-,28+/m1/s1.

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

(2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[(Z)-heptadec-9-enyl]-2-hydroxypropanamide has a molecular weight of 544.73 g/mol, XLogP of 2.07, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[(Z)-heptadec-9-enyl]-2-hydroxypropanamide is sourced from PubChem (CID 139589837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).