N-[3-[(2R,4R,5R)-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide

C25H45NO17S — CID 59921551

About N-[3-[(2R,4R,5R)-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide

N-[3-[(2R,4R,5R)-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide (PubChem CID 59921551) has the molecular formula C25H45NO17S and a molecular weight of 663.69 g/mol. Its IUPAC name is N-[3-[(2R,4R,5R)-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4R,5R)-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide
• PubChem CID: 59921551
• Molecular Formula: C25H45NO17S
• Molecular Weight: 663.69 g/mol
• Exact Mass: 663.24
• IUPAC Name: N-[3-[(2R,4R,5R)-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide
• SMILES: O=C(CCCS)NCCCO[C@@H]1OC(CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C25H45NO17S/c27-7-10-14(31)16(33)18(35)24(39-10)43-22-15(32)11(8-28)40-25(20(22)37)42-21-12(9-29)41-23(19(36)17(21)34)38-5-2-4-26-13(30)3-1-6-44/h10-12,14-25,27-29,31-37,44H,1-9H2,(H,26,30)/t10-,11-,12?,14-,15-,16?,17-,18?,19?,20?,21+,22?,23-,24-,25-/m1/s1
• InChIKey: SAFHYXRVTLAUBU-XIWCCWJOSA-N
• XLogP: -6.33
• TPSA: 286.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.69
LogP ≤ 5	-6.33
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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 N-[3-[(2R,4R,5R)-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide?

The IUPAC name of N-[3-[(2R,4R,5R)-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide (CID 59921551) is N-[3-[(2R,4R,5R)-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide.

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

The canonical SMILES for N-[3-[(2R,4R,5R)-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide is O=C(CCCS)NCCCO[C@@H]1OC(CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(O[C@H]3O[C@H](CO)[C@@H](O)C(O)C3O)C2O)[C@H](O)C1O.

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

The InChIKey is SAFHYXRVTLAUBU-XIWCCWJOSA-N. The full InChI is InChI=1S/C25H45NO17S/c27-7-10-14(31)16(33)18(35)24(39-10)43-22-15(32)11(8-28)40-25(20(22)37)42-21-12(9-29)41-23(19(36)17(21)34)38-5-2-4-26-13(30)3-1-6-44/h10-12,14-25,27-29,31-37,44H,1-9H2,(H,26,30)/t10-,11-,12?,14-,15-,16?,17-,18?,19?,20?,21+,22?,23-,24-,25-/m1/s1.

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

N-[3-[(2R,4R,5R)-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide has a molecular weight of 663.69 g/mol, XLogP of -6.33, 15 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4R,5R)-5-[(2R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide is sourced from PubChem (CID 59921551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).