[(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate

C44H84O10 — CID 134778911

About [(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate

[(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate (PubChem CID 134778911) has the molecular formula C44H84O10 and a molecular weight of 773.15 g/mol. Its IUPAC name is [(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
• PubChem CID: 134778911
• Molecular Formula: C44H84O10
• Molecular Weight: 773.15 g/mol
• Exact Mass: 772.61
• IUPAC Name: [(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C44H84O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(47)53-37(36-52-44-43(50)42(49)41(48)38(34-45)54-44)35-51-39(46)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-38,41-45,48-50H,3-36H2,1-2H3/t37-,38-,41+,42?,43?,44-/m1/s1
• InChIKey: XLNZQBUPXLJASG-OFROCTAYSA-N
• XLogP: 9.39
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.15
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate?

The IUPAC name of [(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate (CID 134778911) is [(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate.

What is the SMILES notation for [(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate?

The canonical SMILES for [(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate?

The InChIKey is XLNZQBUPXLJASG-OFROCTAYSA-N. The full InChI is InChI=1S/C44H84O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(47)53-37(36-52-44-43(50)42(49)41(48)38(34-45)54-44)35-51-39(46)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-38,41-45,48-50H,3-36H2,1-2H3/t37-,38-,41+,42?,43?,44-/m1/s1.

What are the key properties of [(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate?

[(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate has a molecular weight of 773.15 g/mol, XLogP of 9.39, 38 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate is sourced from PubChem (CID 134778911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).