[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate

C69H133NO11S — CID 138198158

About [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138198158) has the molecular formula C69H133NO11S and a molecular weight of 1184.89 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138198158
• Molecular Formula: C69H133NO11S
• Molecular Weight: 1184.89 g/mol
• Exact Mass: 1183.96
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H133NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59-65(73)70-62(61-79-69-67(75)68(81-82(76,77)78)66(74)64(60-71)80-69)63(72)58-56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,56,58,62-64,66-69,71-72,74-75H,3-28,31-55,57,59-61H2,1-2H3,(H,70,73)(H,76,77,78)/b30-29-,58-56+
• InChIKey: KVRBIGMLXDLDJE-FAQUXGAPSA-N
• XLogP: 18.30
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 63
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.89
LogP ≤ 5	18.30
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)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate (CID 138198158) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate?

The InChIKey is KVRBIGMLXDLDJE-FAQUXGAPSA-N. The full InChI is InChI=1S/C69H133NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59-65(73)70-62(61-79-69-67(75)68(81-82(76,77)78)66(74)64(60-71)80-69)63(72)58-56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,56,58,62-64,66-69,71-72,74-75H,3-28,31-55,57,59-61H2,1-2H3,(H,70,73)(H,76,77,78)/b30-29-,58-56+.

What are the key properties of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate?

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 1184.89 g/mol, XLogP of 18.30, 63 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)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138198158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).