16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide

C24H47NO7S — CID 102511617

About 16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide

16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide (PubChem CID 102511617) has the molecular formula C24H47NO7S and a molecular weight of 493.71 g/mol. Its IUPAC name is 16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide.

Molecular Properties

• Compound Name: 16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
• PubChem CID: 102511617
• Molecular Formula: C24H47NO7S
• Molecular Weight: 493.71 g/mol
• Exact Mass: 493.31
• IUPAC Name: 16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
• SMILES: O=C(CCCCCCCCCCCCCCCS)NCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H47NO7S/c26-18-19-21(28)22(29)23(30)24(32-19)31-16-15-25-20(27)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-33/h19,21-24,26,28-30,33H,1-18H2,(H,25,27)/t19-,21+,22+,23-,24-/m1/s1
• InChIKey: RECAACLTLUTSGG-HYPCABPSSA-N
• XLogP: 2.31
• TPSA: 128.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.71
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide?

The IUPAC name of 16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide (CID 102511617) is 16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide.

What is the SMILES notation for 16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide?

The canonical SMILES for 16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide is O=C(CCCCCCCCCCCCCCCS)NCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide?

The InChIKey is RECAACLTLUTSGG-HYPCABPSSA-N. The full InChI is InChI=1S/C24H47NO7S/c26-18-19-21(28)22(29)23(30)24(32-19)31-16-15-25-20(27)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-33/h19,21-24,26,28-30,33H,1-18H2,(H,25,27)/t19-,21+,22+,23-,24-/m1/s1.

What are the key properties of 16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide?

16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide has a molecular weight of 493.71 g/mol, XLogP of 2.31, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide is sourced from PubChem (CID 102511617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).