N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide

C22H41NO11 — CID 101447673

About N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide

N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide (PubChem CID 101447673) has the molecular formula C22H41NO11 and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide.

Molecular Properties

• Compound Name: N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide
• PubChem CID: 101447673
• Molecular Formula: C22H41NO11
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.27
• IUPAC Name: N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide
• SMILES: CCCCCCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C22H41NO11/c1-2-3-4-5-6-8-15(26)23-9-7-10-31-22-19(30)20(17(28)14(11-24)33-22)34-21-18(29)16(27)13(25)12-32-21/h13-14,16-22,24-25,27-30H,2-12H2,1H3,(H,23,26)/t13-,14-,16+,17-,18-,19-,20+,21-,22-/m1/s1
• InChIKey: LIMIBNQOTOOBME-VGFOJUCWSA-N
• XLogP: -1.87
• TPSA: 187.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide?

The IUPAC name of N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide (CID 101447673) is N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide.

What is the SMILES notation for N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide?

The canonical SMILES for N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide is CCCCCCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.

What is the InChIKey of N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide?

The InChIKey is LIMIBNQOTOOBME-VGFOJUCWSA-N. The full InChI is InChI=1S/C22H41NO11/c1-2-3-4-5-6-8-15(26)23-9-7-10-31-22-19(30)20(17(28)14(11-24)33-22)34-21-18(29)16(27)13(25)12-32-21/h13-14,16-22,24-25,27-30H,2-12H2,1H3,(H,23,26)/t13-,14-,16+,17-,18-,19-,20+,21-,22-/m1/s1.

What are the key properties of N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide?

N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide has a molecular weight of 495.57 g/mol, XLogP of -1.87, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide is sourced from PubChem (CID 101447673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).