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

C50H95NO11S — CID 138183309

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

[3,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]tetracos-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 138183309) has the molecular formula C50H95NO11S and a molecular weight of 918.37 g/mol. Its IUPAC name is [3,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]tetracos-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]tetracos-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 138183309
• Molecular Formula: C50H95NO11S
• Molecular Weight: 918.37 g/mol
• Exact Mass: 917.66
• IUPAC Name: [3,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]tetracos-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H95NO11S/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(53)43(42-60-50-48(56)49(62-63(57,58)59)47(55)45(41-52)61-50)51-46(54)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h18,20,37,39,43-45,47-50,52-53,55-56H,3-17,19,21-36,38,40-42H2,1-2H3,(H,51,54)(H,57,58,59)/b20-18-,39-37+
• InChIKey: JBHZLFHGMDMUGA-DINZPGEASA-N
• XLogP: 10.89
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.37
LogP ≤ 5	10.89
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-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]tetracos-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]tetracos-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 138183309) is [3,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]tetracos-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

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

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

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

The InChIKey is JBHZLFHGMDMUGA-DINZPGEASA-N. The full InChI is InChI=1S/C50H95NO11S/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(53)43(42-60-50-48(56)49(62-63(57,58)59)47(55)45(41-52)61-50)51-46(54)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h18,20,37,39,43-45,47-50,52-53,55-56H,3-17,19,21-36,38,40-42H2,1-2H3,(H,51,54)(H,57,58,59)/b20-18-,39-37+.

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

[3,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]tetracos-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 918.37 g/mol, XLogP of 10.89, 44 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]tetracos-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138183309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).