(2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol

C17H34N2O12 — CID 177418326

About (2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol

(2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol (PubChem CID 177418326) has the molecular formula C17H34N2O12 and a molecular weight of 458.46 g/mol. Its IUPAC name is (2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
• PubChem CID: 177418326
• Molecular Formula: C17H34N2O12
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.21
• IUPAC Name: (2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
• SMILES: NCCCOCCO/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
• InChI: InChI=1S/C17H34N2O12/c18-2-1-3-28-4-5-29-19-6-9(22)12(24)16(10(23)7-20)31-17-15(27)14(26)13(25)11(8-21)30-17/h6,9-17,20-27H,1-5,7-8,18H2/b19-6+/t9-,10+,11+,12+,13+,14-,15+,16+,17-/m0/s1
• InChIKey: FEHVFOLIFVCIRL-JVZLDZJUSA-N
• XLogP: -5.39
• TPSA: 237.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	-5.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol?

The IUPAC name of (2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol (CID 177418326) is (2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol.

What is the SMILES notation for (2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol?

The canonical SMILES for (2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol is NCCCOCCO/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.

What is the InChIKey of (2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol?

The InChIKey is FEHVFOLIFVCIRL-JVZLDZJUSA-N. The full InChI is InChI=1S/C17H34N2O12/c18-2-1-3-28-4-5-29-19-6-9(22)12(24)16(10(23)7-20)31-17-15(27)14(26)13(25)11(8-21)30-17/h6,9-17,20-27H,1-5,7-8,18H2/b19-6+/t9-,10+,11+,12+,13+,14-,15+,16+,17-/m0/s1.

What are the key properties of (2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol?

(2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol has a molecular weight of 458.46 g/mol, XLogP of -5.39, 15 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6E)-6-[2-(3-aminopropoxy)ethoxyimino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol is sourced from PubChem (CID 177418326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).