[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate

C55H105NO11S — CID 138281893

About [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138281893) has the molecular formula C55H105NO11S and a molecular weight of 988.51 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138281893
• Molecular Formula: C55H105NO11S
• Molecular Weight: 988.51 g/mol
• Exact Mass: 987.74
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C55H105NO11S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-51(59)56-48(49(58)44-42-40-38-36-14-12-10-8-6-4-2)47-65-55-53(61)54(67-68(62,63)64)52(60)50(46-57)66-55/h22-23,42,44,48-50,52-55,57-58,60-61H,3-21,24-41,43,45-47H2,1-2H3,(H,56,59)(H,62,63,64)/b23-22-,44-42+
• InChIKey: VORUIQNGTCTAOT-QVBUGVQDSA-N
• XLogP: 12.84
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 49
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.51
LogP ≤ 5	12.84
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate (CID 138281893) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate is CCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate?

The InChIKey is VORUIQNGTCTAOT-QVBUGVQDSA-N. The full InChI is InChI=1S/C55H105NO11S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-51(59)56-48(49(58)44-42-40-38-36-14-12-10-8-6-4-2)47-65-55-53(61)54(67-68(62,63)64)52(60)50(46-57)66-55/h22-23,42,44,48-50,52-55,57-58,60-61H,3-21,24-41,43,45-47H2,1-2H3,(H,56,59)(H,62,63,64)/b23-22-,44-42+.

What are the key properties of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate?

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 988.51 g/mol, XLogP of 12.84, 49 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138281893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).