2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide

C32H54BrNO9 — CID 23726408

About 2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide

2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide (PubChem CID 23726408) has the molecular formula C32H54BrNO9 and a molecular weight of 676.69 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide
• PubChem CID: 23726408
• Molecular Formula: C32H54BrNO9
• Molecular Weight: 676.69 g/mol
• Exact Mass: 675.30
• IUPAC Name: 2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)Cc1ccc(Br)cc1
• InChI: InChI=1S/C32H54BrNO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(36)28(38)24(34-27(37)19-22-15-17-23(33)18-16-22)21-42-32-31(41)30(40)29(39)26(20-35)43-32/h15-18,24-26,28-32,35-36,38-41H,2-14,19-21H2,1H3,(H,34,37)/t24-,25+,26+,28-,29-,30-,31+,32-/m0/s1
• InChIKey: JHCGXQXJTIVGJM-YFWOXBOYSA-N
• XLogP: 3.11
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide?

The IUPAC name of 2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide (CID 23726408) is 2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide.

What is the SMILES notation for 2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide?

The canonical SMILES for 2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)Cc1ccc(Br)cc1.

What is the InChIKey of 2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide?

The InChIKey is JHCGXQXJTIVGJM-YFWOXBOYSA-N. The full InChI is InChI=1S/C32H54BrNO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(36)28(38)24(34-27(37)19-22-15-17-23(33)18-16-22)21-42-32-31(41)30(40)29(39)26(20-35)43-32/h15-18,24-26,28-32,35-36,38-41H,2-14,19-21H2,1H3,(H,34,37)/t24-,25+,26+,28-,29-,30-,31+,32-/m0/s1.

What are the key properties of 2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide?

2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide has a molecular weight of 676.69 g/mol, XLogP of 3.11, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide is sourced from PubChem (CID 23726408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).