tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate

C49H87N3O9 — CID 67919575

About tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate

tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate (PubChem CID 67919575) has the molecular formula C49H87N3O9 and a molecular weight of 862.25 g/mol. Its IUPAC name is tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate.

Molecular Properties

• Compound Name: tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate
• PubChem CID: 67919575
• Molecular Formula: C49H87N3O9
• Molecular Weight: 862.25 g/mol
• Exact Mass: 861.64
• IUPAC Name: tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)OCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C49H87N3O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-32-36-52(49(58)59-37-33-28-26-24-22-16-14-12-10-8-6-4-2)47-44(46(56)45(55)42(39-53)61-47)51-43(54)38-50-48(57)60-40-41-34-30-29-31-35-41/h29-31,34-35,42,44-47,53,55-56H,3-28,32-33,36-40H2,1-2H3,(H,50,57)(H,51,54)/t42-,44-,45-,46-,47-/m1/s1
• InChIKey: SFIOHFYTAAKUJE-RYGVAVLASA-N
• XLogP: 10.24
• TPSA: 166.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.25
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	5
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 tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate?

The IUPAC name of tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate (CID 67919575) is tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate.

What is the SMILES notation for tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate?

The canonical SMILES for tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCN(C(=O)OCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)OCc1ccccc1.

What is the InChIKey of tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate?

The InChIKey is SFIOHFYTAAKUJE-RYGVAVLASA-N. The full InChI is InChI=1S/C49H87N3O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-32-36-52(49(58)59-37-33-28-26-24-22-16-14-12-10-8-6-4-2)47-44(46(56)45(55)42(39-53)61-47)51-43(54)38-50-48(57)60-40-41-34-30-29-31-35-41/h29-31,34-35,42,44-47,53,55-56H,3-28,32-33,36-40H2,1-2H3,(H,50,57)(H,51,54)/t42-,44-,45-,46-,47-/m1/s1.

What are the key properties of tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate?

tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate has a molecular weight of 862.25 g/mol, XLogP of 10.24, 37 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tetradecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-octadecylcarbamate is sourced from PubChem (CID 67919575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).