[(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

C48H95NO12P- — CID 90658154

About [(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

[(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (PubChem CID 90658154) has the molecular formula C48H95NO12P- and a molecular weight of 909.26 g/mol. Its IUPAC name is [(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
• PubChem CID: 90658154
• Molecular Formula: C48H95NO12P-
• Molecular Weight: 909.26 g/mol
• Exact Mass: 908.66
• IUPAC Name: [(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] 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)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(51)49-39(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)42(52)40(50)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42-48,50,52-57H,3-38H2,1-2H3,(H,49,51)(H,58,59)/p-1/t39-,40+,42-,43?,44-,45+,46+,47+,48?/m0/s1
• InChIKey: OBGQZGVSCDFIHI-FGTVWCJPSA-M
• XLogP: 8.57
• TPSA: 229.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	909.26
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

The IUPAC name of [(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (CID 90658154) is [(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.

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

The canonical SMILES for [(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] 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)[C@H](O)CCCCCCCCCCCCCC.

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

The InChIKey is OBGQZGVSCDFIHI-FGTVWCJPSA-M. The full InChI is InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(51)49-39(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)42(52)40(50)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42-48,50,52-57H,3-38H2,1-2H3,(H,49,51)(H,58,59)/p-1/t39-,40+,42-,43?,44-,45+,46+,47+,48?/m0/s1.

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

[(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate has a molecular weight of 909.26 g/mol, XLogP of 8.57, 43 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate is sourced from PubChem (CID 90658154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).