[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate

C75H145NO11S — CID 138292168

About [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138292168) has the molecular formula C75H145NO11S and a molecular weight of 1269.05 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138292168
• Molecular Formula: C75H145NO11S
• Molecular Weight: 1269.05 g/mol
• Exact Mass: 1268.05
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H145NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-65-71(79)76-68(67-85-75-73(81)74(87-88(82,83)84)72(80)70(66-77)86-75)69(78)64-62-60-58-56-54-52-50-48-46-44-42-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,62,64,68-70,72-75,77-78,80-81H,3-32,35-61,63,65-67H2,1-2H3,(H,76,79)(H,82,83,84)/b34-33-,64-62+
• InChIKey: WVDDRFPPRCJLGK-RRRMDXJVSA-N
• XLogP: 20.64
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 69
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.05
LogP ≤ 5	20.64
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)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate (CID 138292168) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The InChIKey is WVDDRFPPRCJLGK-RRRMDXJVSA-N. The full InChI is InChI=1S/C75H145NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-65-71(79)76-68(67-85-75-73(81)74(87-88(82,83)84)72(80)70(66-77)86-75)69(78)64-62-60-58-56-54-52-50-48-46-44-42-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,62,64,68-70,72-75,77-78,80-81H,3-32,35-61,63,65-67H2,1-2H3,(H,76,79)(H,82,83,84)/b34-33-,64-62+.

What are the key properties of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate?

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 1269.05 g/mol, XLogP of 20.64, 69 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)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138292168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).