[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate

C15H25NO12 — CID 21026470

About [(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate

[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate (PubChem CID 21026470) has the molecular formula C15H25NO12 and a molecular weight of 411.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate
• PubChem CID: 21026470
• Molecular Formula: C15H25NO12
• Molecular Weight: 411.36 g/mol
• Exact Mass: 411.14
• IUPAC Name: [(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate
• SMILES: CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](OC(=O)[C@@]1(O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
• InChI: InChI=1S/C15H25NO12/c1-5-9(21)11(23)13(24)15(26,28-5)14(25)27-12(8(20)4-18)10(22)7(3-17)16-6(2)19/h3,5,7-13,18,20-24,26H,4H2,1-2H3,(H,16,19)/t5-,7+,8-,9-,10-,11+,12-,13-,15+/m1/s1
• InChIKey: GJNYZFKPGIKMLW-UXXUOWKUSA-N
• XLogP: -5.49
• TPSA: 223.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	411.36
LogP ≤ 5	-5.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate?

The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate (CID 21026470) is [(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate?

The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate is CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](OC(=O)[C@@]1(O)O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.

What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate?

The InChIKey is GJNYZFKPGIKMLW-UXXUOWKUSA-N. The full InChI is InChI=1S/C15H25NO12/c1-5-9(21)11(23)13(24)15(26,28-5)14(25)27-12(8(20)4-18)10(22)7(3-17)16-6(2)19/h3,5,7-13,18,20-24,26H,4H2,1-2H3,(H,16,19)/t5-,7+,8-,9-,10-,11+,12-,13-,15+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate?

[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate has a molecular weight of 411.36 g/mol, XLogP of -5.49, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] (2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-methyloxane-2-carboxylate is sourced from PubChem (CID 21026470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).