[2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

C36H71NO11S — CID 78053685

About [2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

[2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 78053685) has the molecular formula C36H71NO11S and a molecular weight of 726.03 g/mol. Its IUPAC name is [2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 78053685
• Molecular Formula: C36H71NO11S
• Molecular Weight: 726.03 g/mol
• Exact Mass: 725.47
• IUPAC Name: [2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C36H71NO11S/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(37-32(40)26-24-22-20-17-12-10-8-6-4-2)28-46-36-34(42)35(48-49(43,44)45)33(41)31(27-38)47-36/h29-31,33-36,38-39,41-42H,3-28H2,1-2H3,(H,37,40)(H,43,44,45)
• InChIKey: CGOXOSSFIVTFMH-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.03
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 78053685) is [2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCC.

What is the InChIKey of [2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is CGOXOSSFIVTFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO11S/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(37-32(40)26-24-22-20-17-12-10-8-6-4-2)28-46-36-34(42)35(48-49(43,44)45)33(41)31(27-38)47-36/h29-31,33-36,38-39,41-42H,3-28H2,1-2H3,(H,37,40)(H,43,44,45).

What are the key properties of [2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

[2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 726.03 g/mol, XLogP of 5.88, 32 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(dodecanoylamino)-3-hydroxyoctadecoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 78053685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).