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

C14H22NNaO11 — CID 23663392

IUPACsodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
SMILESCC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H23NO11.Na/c1-4(17)15-5-2-6(18)7(3-16)24-14(5)26-10-8(19)9(20)13(23)25-11(10)12(21)22;/h5-11,13-14,16,18-20,23H,2-3H2,1H3,(H,15,17)(H,21,22);/q;+1/p-1/t5-,6+,7-,8-,9-,10+,11+,13-,14+;/m1./s1
InChIKeyMAKUBRYLFHZREJ-JWBQXVCJSA-M
MW403.32 g/mol
LogP-8.46
Rot. Bonds5

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

sodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate (PubChem CID 23663392) has the molecular formula C14H22NNaO11 and a molecular weight of 403.32 g/mol. Its IUPAC name is sodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
PubChem CID23663392
Molecular FormulaC14H22NNaO11
Molecular Weight403.32 g/mol
Exact Mass403.11
IUPAC Namesodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
SMILESCC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H23NO11.Na/c1-4(17)15-5-2-6(18)7(3-16)24-14(5)26-10-8(19)9(20)13(23)25-11(10)12(21)22;/h5-11,13-14,16,18-20,23H,2-3H2,1H3,(H,15,17)(H,21,22);/q;+1/p-1/t5-,6+,7-,8-,9-,10+,11+,13-,14+;/m1./s1
InChIKeyMAKUBRYLFHZREJ-JWBQXVCJSA-M
XLogP-8.46
TPSA198.07 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500403.32
LogP ≤ 5-8.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze sodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate?
The IUPAC name of sodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate (CID 23663392) is sodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate?
The canonical SMILES for sodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate is CC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate?
The InChIKey is MAKUBRYLFHZREJ-JWBQXVCJSA-M. The full InChI is InChI=1S/C14H23NO11.Na/c1-4(17)15-5-2-6(18)7(3-16)24-14(5)26-10-8(19)9(20)13(23)25-11(10)12(21)22;/h5-11,13-14,16,18-20,23H,2-3H2,1H3,(H,15,17)(H,21,22);/q;+1/p-1/t5-,6+,7-,8-,9-,10+,11+,13-,14+;/m1./s1.
What are the key properties of sodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate?
sodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate has a molecular weight of 403.32 g/mol, XLogP of -8.46, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 23663392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).