[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate

C28H54O12 — CID 57358253

About [(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate

[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate (PubChem CID 57358253) has the molecular formula C28H54O12 and a molecular weight of 582.73 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate
• PubChem CID: 57358253
• Molecular Formula: C28H54O12
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.36
• IUPAC Name: [(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
• InChI: InChI=1S/C28H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(33)38-18-20(32)23(34)27(19(31)16-29)40-28-26(37)25(36)24(35)21(17-30)39-28/h19-21,23-32,34-37H,2-18H2,1H3/t19-,20+,21-,23-,24-,25+,26-,27-,28?/m1/s1
• InChIKey: QDHVAJSLNZWMPL-RXGMSWFDSA-N
• XLogP: 0.27
• TPSA: 206.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate (CID 57358253) is [(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate.

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

The canonical SMILES for [(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.

What is the InChIKey of [(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate?

The InChIKey is QDHVAJSLNZWMPL-RXGMSWFDSA-N. The full InChI is InChI=1S/C28H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(33)38-18-20(32)23(34)27(19(31)16-29)40-28-26(37)25(36)24(35)21(17-30)39-28/h19-21,23-32,34-37H,2-18H2,1H3/t19-,20+,21-,23-,24-,25+,26-,27-,28?/m1/s1.

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

[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate has a molecular weight of 582.73 g/mol, XLogP of 0.27, 23 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate is sourced from PubChem (CID 57358253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).