bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)

C22H36BaN2O18 — CID 14074707

About bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)

bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+) (PubChem CID 14074707) has the molecular formula C22H36BaN2O18 and a molecular weight of 753.85 g/mol. Its IUPAC name is bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+).

Molecular Properties

• Compound Name: bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)
• PubChem CID: 14074707
• Molecular Formula: C22H36BaN2O18
• Molecular Weight: 753.85 g/mol
• Exact Mass: 754.10
• IUPAC Name: bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)[O-])C[C@@H]1O.CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)[O-])C[C@@H]1O.[Ba+2]
• InChI: InChI=1S/2C11H19NO9.Ba/c2*1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;/h2*5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);/q;;+2/p-2/t2*5-,6+,7+,8+,9+,11?;/m00./s1
• InChIKey: USMLMBIZRQKGOU-TVNAWNCPSA-L
• XLogP: -10.79
• TPSA: 359.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.85
LogP ≤ 5	-10.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)?

The IUPAC name of bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+) (CID 14074707) is bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+).

What is the SMILES notation for bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)?

The canonical SMILES for bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+) is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)[O-])C[C@@H]1O.CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)[O-])C[C@@H]1O.[Ba+2].

What is the InChIKey of bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)?

The InChIKey is USMLMBIZRQKGOU-TVNAWNCPSA-L. The full InChI is InChI=1S/2C11H19NO9.Ba/c2*1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;/h2*5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);/q;;+2/p-2/t2*5-,6+,7+,8+,9+,11?;/m00./s1.

What are the key properties of bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)?

bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+) has a molecular weight of 753.85 g/mol, XLogP of -10.79, 10 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+) is sourced from PubChem (CID 14074707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).