N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide

C32H53N3O13 — CID 46911533

About N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide

N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide (PubChem CID 46911533) has the molecular formula C32H53N3O13 and a molecular weight of 687.78 g/mol. Its IUPAC name is N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide.

Molecular Properties

• Compound Name: N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide
• PubChem CID: 46911533
• Molecular Formula: C32H53N3O13
• Molecular Weight: 687.78 g/mol
• Exact Mass: 687.36
• IUPAC Name: N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide
• SMILES: CCCCCCCC(=O)NCc1ccc(/C=[N+](/[O-])C(C)(C)CNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1
• InChI: InChI=1S/C32H53N3O13/c1-4-5-6-7-8-9-23(39)33-14-19-10-12-20(13-11-19)15-35(46)32(2,3)18-34-30(45)27(43)26(42)29(21(38)16-36)48-31-28(44)25(41)24(40)22(17-37)47-31/h10-13,15,21-22,24-29,31,36-38,40-44H,4-9,14,16-18H2,1-3H3,(H,33,39)(H,34,45)/b35-15+/t21-,22-,24+,25+,26-,27-,28-,29-,31+/m1/s1
• InChIKey: IGCIFIFNCVTXRU-LZGJZAHQSA-N
• XLogP: -2.25
• TPSA: 264.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.78
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide?

The IUPAC name of N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide (CID 46911533) is N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide.

What is the SMILES notation for N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide?

The canonical SMILES for N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide is CCCCCCCC(=O)NCc1ccc(/C=[N+](/[O-])C(C)(C)CNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1.

What is the InChIKey of N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide?

The InChIKey is IGCIFIFNCVTXRU-LZGJZAHQSA-N. The full InChI is InChI=1S/C32H53N3O13/c1-4-5-6-7-8-9-23(39)33-14-19-10-12-20(13-11-19)15-35(46)32(2,3)18-34-30(45)27(43)26(42)29(21(38)16-36)48-31-28(44)25(41)24(40)22(17-37)47-31/h10-13,15,21-22,24-29,31,36-38,40-44H,4-9,14,16-18H2,1-3H3,(H,33,39)(H,34,45)/b35-15+/t21-,22-,24+,25+,26-,27-,28-,29-,31+/m1/s1.

What are the key properties of N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide?

N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide has a molecular weight of 687.78 g/mol, XLogP of -2.25, 20 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-1-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propan-2-yl]-1-[4-[(octanoylamino)methyl]phenyl]methanimine oxide is sourced from PubChem (CID 46911533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).