[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate

C43H81NO11S — CID 138283536

About [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138283536) has the molecular formula C43H81NO11S and a molecular weight of 820.18 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138283536
• Molecular Formula: C43H81NO11S
• Molecular Weight: 820.18 g/mol
• Exact Mass: 819.55
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C43H81NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)44-36(35-53-43-41(49)42(55-56(50,51)52)40(48)38(34-45)54-43)37(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,30,32,36-38,40-43,45-46,48-49H,3-12,14,16-29,31,33-35H2,1-2H3,(H,44,47)(H,50,51,52)/b15-13-,32-30+
• InChIKey: VTXNVKPLVFZWNC-RDQUXCBBSA-N
• XLogP: 8.16
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.18
LogP ≤ 5	8.16
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)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate (CID 138283536) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate is CCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate?

The InChIKey is VTXNVKPLVFZWNC-RDQUXCBBSA-N. The full InChI is InChI=1S/C43H81NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)44-36(35-53-43-41(49)42(55-56(50,51)52)40(48)38(34-45)54-43)37(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,30,32,36-38,40-43,45-46,48-49H,3-12,14,16-29,31,33-35H2,1-2H3,(H,44,47)(H,50,51,52)/b15-13-,32-30+.

What are the key properties of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate?

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 820.18 g/mol, XLogP of 8.16, 37 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)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138283536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).