[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

C46H92NO11P — CID 70789035

About [(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (PubChem CID 70789035) has the molecular formula C46H92NO11P and a molecular weight of 866.21 g/mol. Its IUPAC name is [(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• PubChem CID: 70789035
• Molecular Formula: C46H92NO11P
• Molecular Weight: 866.21 g/mol
• Exact Mass: 865.64
• IUPAC Name: [(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H92NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(49)47-38(39(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)37-57-59(55,56)58-46-44(53)42(51)41(50)43(52)45(46)54/h38-39,41-46,48,50-54H,3-37H2,1-2H3,(H,47,49)(H,55,56)/t38-,39+,41?,42-,43+,44+,45+,46?/m0/s1
• InChIKey: XKDQGRLSOXNYKK-MACXFFBVSA-N
• XLogP: 9.46
• TPSA: 206.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.21
LogP ≤ 5	9.46
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)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (CID 70789035) is [(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

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

The canonical SMILES for [(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC.

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

The InChIKey is XKDQGRLSOXNYKK-MACXFFBVSA-N. The full InChI is InChI=1S/C46H92NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(49)47-38(39(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)37-57-59(55,56)58-46-44(53)42(51)41(50)43(52)45(46)54/h38-39,41-46,48,50-54H,3-37H2,1-2H3,(H,47,49)(H,55,56)/t38-,39+,41?,42-,43+,44+,45+,46?/m0/s1.

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

[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate has a molecular weight of 866.21 g/mol, XLogP of 9.46, 41 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 70789035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).