8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid

C48H91N3O9 — CID 67929345

About 8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid

8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid (PubChem CID 67929345) has the molecular formula C48H91N3O9 and a molecular weight of 854.27 g/mol. Its IUPAC name is 8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid
• PubChem CID: 67929345
• Molecular Formula: C48H91N3O9
• Molecular Weight: 854.27 g/mol
• Exact Mass: 853.68
• IUPAC Name: 8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)CNC(=O)CCCCCCC(=O)O
• InChI: InChI=1S/C48H91N3O9/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-31-35-43(55)51(37-33-29-25-23-21-16-14-12-10-8-6-4-2)48-45(47(59)46(58)40(39-52)60-48)50-42(54)38-49-41(53)34-30-27-28-32-36-44(56)57/h40,45-48,52,58-59H,3-39H2,1-2H3,(H,49,53)(H,50,54)(H,56,57)/t40-,45+,46-,47-,48-/m1/s1
• InChIKey: IAGBDCZHMGHTSP-FSASZAKGSA-N
• XLogP: 9.24
• TPSA: 185.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.27
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid?

The IUPAC name of 8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid (CID 67929345) is 8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid?

The canonical SMILES for 8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid is CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)CNC(=O)CCCCCCC(=O)O.

What is the InChIKey of 8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid?

The InChIKey is IAGBDCZHMGHTSP-FSASZAKGSA-N. The full InChI is InChI=1S/C48H91N3O9/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-31-35-43(55)51(37-33-29-25-23-21-16-14-12-10-8-6-4-2)48-45(47(59)46(58)40(39-52)60-48)50-42(54)38-49-41(53)34-30-27-28-32-36-44(56)57/h40,45-48,52,58-59H,3-39H2,1-2H3,(H,49,53)(H,50,54)(H,56,57)/t40-,45+,46-,47-,48-/m1/s1.

What are the key properties of 8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid?

8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid has a molecular weight of 854.27 g/mol, XLogP of 9.24, 41 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid is sourced from PubChem (CID 67929345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).