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

C25H49NO6 — CID 11751518

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

(2S,3R,4R,5S,6R)-2-[(E,3S,4R)-3-amino-4-hydroxynonadec-5-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11751518) has the molecular formula C25H49NO6 and a molecular weight of 459.67 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[(E,3S,4R)-3-amino-4-hydroxynonadec-5-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[(E,3S,4R)-3-amino-4-hydroxynonadec-5-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 11751518
• Molecular Formula: C25H49NO6
• Molecular Weight: 459.67 g/mol
• Exact Mass: 459.36
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[(E,3S,4R)-3-amino-4-hydroxynonadec-5-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(28)19(26)16-17-21-23(29)25(31)24(30)22(18-27)32-21/h14-15,19-25,27-31H,2-13,16-18,26H2,1H3/b15-14+/t19-,20+,21-,22+,23-,24+,25+/m0/s1
• InChIKey: OAURYARQIIRZEG-QVMQWDNESA-N
• XLogP: 2.55
• TPSA: 136.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.67
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (2S,3R,4R,5S,6R)-2-[(E,3S,4R)-3-amino-4-hydroxynonadec-5-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11751518) is (2S,3R,4R,5S,6R)-2-[(E,3S,4R)-3-amino-4-hydroxynonadec-5-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

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

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

The InChIKey is OAURYARQIIRZEG-QVMQWDNESA-N. The full InChI is InChI=1S/C25H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(28)19(26)16-17-21-23(29)25(31)24(30)22(18-27)32-21/h14-15,19-25,27-31H,2-13,16-18,26H2,1H3/b15-14+/t19-,20+,21-,22+,23-,24+,25+/m0/s1.

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

(2S,3R,4R,5S,6R)-2-[(E,3S,4R)-3-amino-4-hydroxynonadec-5-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 459.67 g/mol, XLogP of 2.55, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[(E,3S,4R)-3-amino-4-hydroxynonadec-5-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11751518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).