(2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H47NO7 — CID 140614843

About (2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 140614843) has the molecular formula C24H47NO7 and a molecular weight of 461.64 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 140614843
• Molecular Formula: C24H47NO7
• Molecular Weight: 461.64 g/mol
• Exact Mass: 461.34
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)C(O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(27)19(25)21(29)24-23(31)22(30)20(28)18(16-26)32-24/h14-15,17-24,26-31H,2-13,16,25H2,1H3/b15-14+/t17-,18-,19-,20+,21?,22+,23-,24-/m1/s1
• InChIKey: VACUXIMTKPTEFY-AGSHPQGNSA-N
• XLogP: 1.14
• TPSA: 156.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.64
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	7
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,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 140614843) is (2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)C(O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VACUXIMTKPTEFY-AGSHPQGNSA-N. The full InChI is InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(27)19(25)21(29)24-23(31)22(30)20(28)18(16-26)32-24/h14-15,17-24,26-31H,2-13,16,25H2,1H3/b15-14+/t17-,18-,19-,20+,21?,22+,23-,24-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 461.64 g/mol, XLogP of 1.14, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 140614843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).