(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H47NO7 — CID 172638596

About (2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 172638596) has the molecular formula C24H47NO7 and a molecular weight of 468.68 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 172638596
• Molecular Formula: C24H47NO7
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.38
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1/i1D3,2D2,3D2
• InChIKey: HHJTWTPUPVQKNA-NPKGTRIDSA-N
• XLogP: 1.75
• TPSA: 145.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 172638596) is (2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is HHJTWTPUPVQKNA-NPKGTRIDSA-N. The full InChI is InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1/i1D3,2D2,3D2.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 468.68 g/mol, XLogP of 1.75, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 172638596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).