[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C36H69NO14S2 — CID 71299331

About [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 71299331) has the molecular formula C36H69NO14S2 and a molecular weight of 804.07 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 71299331
• Molecular Formula: C36H69NO14S2
• Molecular Weight: 804.07 g/mol
• Exact Mass: 803.42
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C36H69NO14S2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)29(37-32(39)26-24-22-20-17-12-10-8-6-4-2)27-48-36-34(41)35(51-53(45,46)47)33(40)31(50-36)28-49-52(42,43)44/h23,25,29-31,33-36,38,40-41H,3-22,24,26-28H2,1-2H3,(H,37,39)(H,42,43,44)(H,45,46,47)/b25-23+/t29-,30+,31+,33-,34+,35-,36+/m0/s1
• InChIKey: JBJSVLZKWGLXMO-AZNTWQPMSA-N
• XLogP: 5.48
• TPSA: 235.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	804.07
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 71299331) is [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is JBJSVLZKWGLXMO-AZNTWQPMSA-N. The full InChI is InChI=1S/C36H69NO14S2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)29(37-32(39)26-24-22-20-17-12-10-8-6-4-2)27-48-36-34(41)35(51-53(45,46)47)33(40)31(50-36)28-49-52(42,43)44/h23,25,29-31,33-36,38,40-41H,3-22,24,26-28H2,1-2H3,(H,37,39)(H,42,43,44)(H,45,46,47)/b25-23+/t29-,30+,31+,33-,34+,35-,36+/m0/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 804.07 g/mol, XLogP of 5.48, 33 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 71299331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).