[(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

C48H95NO14P- — CID 90657280

About [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

[(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (PubChem CID 90657280) has the molecular formula C48H95NO14P- and a molecular weight of 941.25 g/mol. Its IUPAC name is [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
• PubChem CID: 90657280
• Molecular Formula: C48H95NO14P-
• Molecular Weight: 941.25 g/mol
• Exact Mass: 940.65
• IUPAC Name: [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=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)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(51)41(53)48(59)49-37(36-62-64(60,61)63-47-45(57)43(55)42(54)44(56)46(47)58)40(52)38(50)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-47,50-58H,3-36H2,1-2H3,(H,49,59)(H,60,61)/p-1/t37-,38+,39+,40-,41-,42?,43-,44+,45+,46+,47?/m0/s1
• InChIKey: IFSVZMZUQHMLDK-NVLMEWRGSA-M
• XLogP: 6.52
• TPSA: 269.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 43
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	941.25
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

The IUPAC name of [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (CID 90657280) is [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.

What is the SMILES notation for [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

The canonical SMILES for [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate is CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=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)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

The InChIKey is IFSVZMZUQHMLDK-NVLMEWRGSA-M. The full InChI is InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(51)41(53)48(59)49-37(36-62-64(60,61)63-47-45(57)43(55)42(54)44(56)46(47)58)40(52)38(50)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-47,50-58H,3-36H2,1-2H3,(H,49,59)(H,60,61)/p-1/t37-,38+,39+,40-,41-,42?,43-,44+,45+,46+,47?/m0/s1.

What are the key properties of [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

[(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate has a molecular weight of 941.25 g/mol, XLogP of 6.52, 43 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate is sourced from PubChem (CID 90657280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).