tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate

C39H75NO9 — CID 139634077

About tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate

tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate (PubChem CID 139634077) has the molecular formula C39H75NO9 and a molecular weight of 702.03 g/mol. Its IUPAC name is tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
• PubChem CID: 139634077
• Molecular Formula: C39H75NO9
• Molecular Weight: 702.03 g/mol
• Exact Mass: 701.54
• IUPAC Name: tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H75NO9/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-34(42)40-32(31-48-39-37(45)36(44)35(43)33(30-41)49-39)38(46)47-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-33,35-37,39,41,43-45H,3-31H2,1-2H3,(H,40,42)/t32-,33+,35+,36-,37+,39+/m0/s1
• InChIKey: OHQHYHKIHKXTOQ-WYEZKWQNSA-N
• XLogP: 7.01
• TPSA: 154.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.03
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate?

The IUPAC name of tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate (CID 139634077) is tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate.

What is the SMILES notation for tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate?

The canonical SMILES for tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCCCCCCCCCCCCC.

What is the InChIKey of tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate?

The InChIKey is OHQHYHKIHKXTOQ-WYEZKWQNSA-N. The full InChI is InChI=1S/C39H75NO9/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-34(42)40-32(31-48-39-37(45)36(44)35(43)33(30-41)49-39)38(46)47-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-33,35-37,39,41,43-45H,3-31H2,1-2H3,(H,40,42)/t32-,33+,35+,36-,37+,39+/m0/s1.

What are the key properties of tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate?

tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate has a molecular weight of 702.03 g/mol, XLogP of 7.01, 33 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate is sourced from PubChem (CID 139634077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).