sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate

C16H26NNaO12 — CID 59435948

About sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate

sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate (PubChem CID 59435948) has the molecular formula C16H26NNaO12 and a molecular weight of 447.37 g/mol. Its IUPAC name is sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate
• PubChem CID: 59435948
• Molecular Formula: C16H26NNaO12
• Molecular Weight: 447.37 g/mol
• Exact Mass: 447.14
• IUPAC Name: sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate
• SMILES: COC1OC(C(=O)[O-])[C@@H](O[C@@H]2OC(CO)C(O)[C@H](OC)C2NC(C)=O)C(O)C1O.[Na+]
• InChI: InChI=1S/C16H27NO12.Na/c1-5(19)17-7-11(25-2)8(20)6(4-18)27-15(7)28-12-9(21)10(22)16(26-3)29-13(12)14(23)24;/h6-13,15-16,18,20-22H,4H2,1-3H3,(H,17,19)(H,23,24);/q;+1/p-1/t6?,7?,8?,9?,10?,11-,12+,13?,15+,16?;/m1./s1
• InChIKey: YPADBNTUSCAKLO-ASMSRYMBSA-M
• XLogP: -8.18
• TPSA: 196.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.37
LogP ≤ 5	-8.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate?

The IUPAC name of sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate (CID 59435948) is sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate.

What is the SMILES notation for sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate?

The canonical SMILES for sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate is COC1OC(C(=O)[O-])[C@@H](O[C@@H]2OC(CO)C(O)[C@H](OC)C2NC(C)=O)C(O)C1O.[Na+].

What is the InChIKey of sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate?

The InChIKey is YPADBNTUSCAKLO-ASMSRYMBSA-M. The full InChI is InChI=1S/C16H27NO12.Na/c1-5(19)17-7-11(25-2)8(20)6(4-18)27-15(7)28-12-9(21)10(22)16(26-3)29-13(12)14(23)24;/h6-13,15-16,18,20-22H,4H2,1-3H3,(H,17,19)(H,23,24);/q;+1/p-1/t6?,7?,8?,9?,10?,11-,12+,13?,15+,16?;/m1./s1.

What are the key properties of sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate?

sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate has a molecular weight of 447.37 g/mol, XLogP of -8.18, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate is sourced from PubChem (CID 59435948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).