6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid

C47H89N3O10 — CID 54276818

About 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid

6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 54276818) has the molecular formula C47H89N3O10 and a molecular weight of 856.24 g/mol. Its IUPAC name is 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
• PubChem CID: 54276818
• Molecular Formula: C47H89N3O10
• Molecular Weight: 856.24 g/mol
• Exact Mass: 855.65
• IUPAC Name: 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)CCCCC(=O)O
• InChI: InChI=1S/C47H89N3O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-33-41(54)50(35-31-27-25-23-21-16-14-12-10-8-6-4-2)47-43(45(58)44(57)39(37-52)60-47)49-46(59)38(36-51)48-40(53)32-29-30-34-42(55)56/h38-39,43-45,47,51-52,57-58H,3-37H2,1-2H3,(H,48,53)(H,49,59)(H,55,56)/t38-,39+,43+,44+,45+,47+/m0/s1
• InChIKey: RNYXCVOBSMFLGB-SAUULITMSA-N
• XLogP: 7.82
• TPSA: 205.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.24
LogP ≤ 5	7.82
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 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid?

The IUPAC name of 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid (CID 54276818) is 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid?

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

What is the InChIKey of 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid?

The InChIKey is RNYXCVOBSMFLGB-SAUULITMSA-N. The full InChI is InChI=1S/C47H89N3O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-33-41(54)50(35-31-27-25-23-21-16-14-12-10-8-6-4-2)47-43(45(58)44(57)39(37-52)60-47)49-46(59)38(36-51)48-40(53)32-29-30-34-42(55)56/h38-39,43-45,47,51-52,57-58H,3-37H2,1-2H3,(H,48,53)(H,49,59)(H,55,56)/t38-,39+,43+,44+,45+,47+/m0/s1.

What are the key properties of 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid?

6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 856.24 g/mol, XLogP of 7.82, 40 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 54276818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).