[6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride

C27H53ClN2O7 — CID 11071729

About [6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride

[6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride (PubChem CID 11071729) has the molecular formula C27H53ClN2O7 and a molecular weight of 553.18 g/mol. Its IUPAC name is [6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride.

Molecular Properties

• Compound Name: [6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride
• PubChem CID: 11071729
• Molecular Formula: C27H53ClN2O7
• Molecular Weight: 553.18 g/mol
• Exact Mass: 552.35
• IUPAC Name: [6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride
• SMILES: CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCCCC[NH3+])[C@H]1NC(=O)CC(C)(C)C.[Cl-]
• InChI: InChI=1S/C27H52N2O7.ClH/c1-5-6-7-8-9-10-14-17-34-26-23(29-21(31)18-27(2,3)4)25(24(33)20(19-30)35-26)36-22(32)15-12-11-13-16-28;/h20,23-26,30,33H,5-19,28H2,1-4H3,(H,29,31);1H/t20-,23-,24-,25-,26-;/m1./s1
• InChIKey: SMHLUYJPIPVWIQ-XSGSBIFTSA-N
• XLogP: -0.53
• TPSA: 141.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.18
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride?

The IUPAC name of [6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride (CID 11071729) is [6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride.

What is the SMILES notation for [6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride?

The canonical SMILES for [6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride is CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCCCC[NH3+])[C@H]1NC(=O)CC(C)(C)C.[Cl-].

What is the InChIKey of [6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride?

The InChIKey is SMHLUYJPIPVWIQ-XSGSBIFTSA-N. The full InChI is InChI=1S/C27H52N2O7.ClH/c1-5-6-7-8-9-10-14-17-34-26-23(29-21(31)18-27(2,3)4)25(24(33)20(19-30)35-26)36-22(32)15-12-11-13-16-28;/h20,23-26,30,33H,5-19,28H2,1-4H3,(H,29,31);1H/t20-,23-,24-,25-,26-;/m1./s1.

What are the key properties of [6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride?

[6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride has a molecular weight of 553.18 g/mol, XLogP of -0.53, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2R,3S,4R,5R,6R)-5-(3,3-dimethylbutanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-nonoxyoxan-4-yl]oxy-6-oxohexyl]azanium chloride is sourced from PubChem (CID 11071729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).