(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal

C17H31NO15 — CID 175402099

About (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal

(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 175402099) has the molecular formula C17H31NO15 and a molecular weight of 489.43 g/mol. Its IUPAC name is (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

• Compound Name: (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal
• PubChem CID: 175402099
• Molecular Formula: C17H31NO15
• Molecular Weight: 489.43 g/mol
• Exact Mass: 489.17
• IUPAC Name: (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal
• SMILES: CC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C11H19NO9.C6H12O6/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;7-1-3(9)5(11)6(12)4(10)2-8/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);1,3-6,8-12H,2H2/t5-,6?,7+,8?,9+,11?;/m0./s1
• InChIKey: YGGOPXMYYSMWNK-HCLJMRFLSA-N
• XLogP: -7.25
• TPSA: 295.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	489.43
LogP ≤ 5	-7.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal?

The IUPAC name of (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal (CID 175402099) is (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal.

What is the SMILES notation for (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal?

The canonical SMILES for (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal is CC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.

What is the InChIKey of (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal?

The InChIKey is YGGOPXMYYSMWNK-HCLJMRFLSA-N. The full InChI is InChI=1S/C11H19NO9.C6H12O6/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;7-1-3(9)5(11)6(12)4(10)2-8/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);1,3-6,8-12H,2H2/t5-,6?,7+,8?,9+,11?;/m0./s1.

What are the key properties of (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal?

(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 489.43 g/mol, XLogP of -7.25, 10 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 175402099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).