[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate

C45H85NO11S — CID 138221717

About [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138221717) has the molecular formula C45H85NO11S and a molecular weight of 848.24 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138221717
• Molecular Formula: C45H85NO11S
• Molecular Weight: 848.24 g/mol
• Exact Mass: 847.58
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H85NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(49)46-38(37-55-45-43(51)44(57-58(52,53)54)42(50)40(36-47)56-45)39(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,32,34,38-40,42-45,47-48,50-51H,3-18,20,22-31,33,35-37H2,1-2H3,(H,46,49)(H,52,53,54)/b21-19-,34-32+
• InChIKey: NQWBNMGJSZZQRK-JBVUQIHRSA-N
• XLogP: 8.94
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.24
LogP ≤ 5	8.94
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)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate (CID 138221717) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate is CCCCCCCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The InChIKey is NQWBNMGJSZZQRK-JBVUQIHRSA-N. The full InChI is InChI=1S/C45H85NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(49)46-38(37-55-45-43(51)44(57-58(52,53)54)42(50)40(36-47)56-45)39(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,32,34,38-40,42-45,47-48,50-51H,3-18,20,22-31,33,35-37H2,1-2H3,(H,46,49)(H,52,53,54)/b21-19-,34-32+.

What are the key properties of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate?

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 848.24 g/mol, XLogP of 8.94, 39 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)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138221717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).