[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

C50H100NO11P — CID 53356738

About [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (PubChem CID 53356738) has the molecular formula C50H100NO11P and a molecular weight of 922.32 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• PubChem CID: 53356738
• Molecular Formula: C50H100NO11P
• Molecular Weight: 922.32 g/mol
• Exact Mass: 921.70
• IUPAC Name: [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-44(53)51-42(41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58)43(52)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/t42-,43+,45?,46-,47+,48+,49+,50?/m0/s1
• InChIKey: WUNMAQLRUBXKIL-OAGHENCHSA-N
• XLogP: 11.02
• TPSA: 206.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.32
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (CID 53356738) is [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

What is the SMILES notation for [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The canonical SMILES for [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The InChIKey is WUNMAQLRUBXKIL-OAGHENCHSA-N. The full InChI is InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-44(53)51-42(41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58)43(52)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/t42-,43+,45?,46-,47+,48+,49+,50?/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate has a molecular weight of 922.32 g/mol, XLogP of 11.02, 45 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 53356738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).