sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate

C16H26NNaO13 — CID 101231406

About sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate

sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate (PubChem CID 101231406) has the molecular formula C16H26NNaO13 and a molecular weight of 463.37 g/mol. Its IUPAC name is sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate.

Molecular Properties

• Compound Name: sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate
• PubChem CID: 101231406
• Molecular Formula: C16H26NNaO13
• Molecular Weight: 463.37 g/mol
• Exact Mass: 463.13
• IUPAC Name: sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate
• SMILES: O=C(O)/C=C/C([O-])=N/C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[Na+]
• InChI: InChI=1S/C16H27NO13.Na/c18-4-7(21)15(11(25)6(20)3-17-9(22)1-2-10(23)24)30-16-14(28)13(27)12(26)8(5-19)29-16;/h1-2,6-8,11-16,18-21,25-28H,3-5H2,(H,17,22)(H,23,24);/q;+1/p-1/b2-1+;/t6-,7+,8+,11+,12-,13-,14+,15+,16-;/m0./s1
• InChIKey: KUCPHPZBRTXDBU-JNYUVOIMSA-M
• XLogP: -9.35
• TPSA: 253.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	463.37
LogP ≤ 5	-9.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate?

The IUPAC name of sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate (CID 101231406) is sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate.

What is the SMILES notation for sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate?

The canonical SMILES for sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate is O=C(O)/C=C/C([O-])=N/C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[Na+].

What is the InChIKey of sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate?

The InChIKey is KUCPHPZBRTXDBU-JNYUVOIMSA-M. The full InChI is InChI=1S/C16H27NO13.Na/c18-4-7(21)15(11(25)6(20)3-17-9(22)1-2-10(23)24)30-16-14(28)13(27)12(26)8(5-19)29-16;/h1-2,6-8,11-16,18-21,25-28H,3-5H2,(H,17,22)(H,23,24);/q;+1/p-1/b2-1+;/t6-,7+,8+,11+,12-,13-,14+,15+,16-;/m0./s1.

What are the key properties of sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate?

sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate has a molecular weight of 463.37 g/mol, XLogP of -9.35, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (E)-4-hydroxy-4-oxo-N-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]but-2-enimidate is sourced from PubChem (CID 101231406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).