(2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol

C31H63NO7 — CID 67748981

About (2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol

(2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 67748981) has the molecular formula C31H63NO7 and a molecular weight of 561.85 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
• PubChem CID: 67748981
• Molecular Formula: C31H63NO7
• Molecular Weight: 561.85 g/mol
• Exact Mass: 561.46
• IUPAC Name: (2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
• SMILES: CCCCCCCCCCCCCCCCCCCCCCNCC(O)CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C31H63NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-23-26(34)25-38-30-29(36)28(35)27(24-33)39-31(30)37/h26-37H,2-25H2,1H3/t26?,27-,28+,29+,30-,31-/m1/s1
• InChIKey: XCLMASXZQUMDQL-PZEVJGKTSA-N
• XLogP: 4.58
• TPSA: 131.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.85
LogP ≤ 5	4.58
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 (2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol (CID 67748981) is (2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol is CCCCCCCCCCCCCCCCCCCCCCNCC(O)CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol?

The InChIKey is XCLMASXZQUMDQL-PZEVJGKTSA-N. The full InChI is InChI=1S/C31H63NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-23-26(34)25-38-30-29(36)28(35)27(24-33)39-31(30)37/h26-37H,2-25H2,1H3/t26?,27-,28+,29+,30-,31-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol?

(2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 561.85 g/mol, XLogP of 4.58, 27 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-3-[3-(docosylamino)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 67748981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).