[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate

C24H47O12P — CID 75961491

About [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate

[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate (PubChem CID 75961491) has the molecular formula C24H47O12P and a molecular weight of 558.60 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate
• PubChem CID: 75961491
• Molecular Formula: C24H47O12P
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.28
• IUPAC Name: [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C24H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(26)34-15-17(25)16-35-37(32,33)36-24-22(30)20(28)19(27)21(29)23(24)31/h17,19-25,27-31H,2-16H2,1H3,(H,32,33)
• InChIKey: YTPSPOLSRATOLZ-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate (CID 75961491) is [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate?

The InChIKey is YTPSPOLSRATOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(26)34-15-17(25)16-35-37(32,33)36-24-22(30)20(28)19(27)21(29)23(24)31/h17,19-25,27-31H,2-16H2,1H3,(H,32,33).

What are the key properties of [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate?

[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate has a molecular weight of 558.60 g/mol, XLogP of 1.30, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentadecanoate is sourced from PubChem (CID 75961491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).