[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate

C31H59O13P — CID 134718840

About [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate (PubChem CID 134718840) has the molecular formula C31H59O13P and a molecular weight of 670.77 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate
• PubChem CID: 134718840
• Molecular Formula: C31H59O13P
• Molecular Weight: 670.77 g/mol
• Exact Mass: 670.37
• IUPAC Name: [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate
• SMILES: CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C31H59O13P/c1-3-5-7-9-11-13-15-17-19-24(32)41-21-23(43-25(33)20-18-16-14-12-10-8-6-4-2)22-42-45(39,40)44-31-29(37)27(35)26(34)28(36)30(31)38/h23,26-31,34-38H,3-22H2,1-2H3,(H,39,40)/t23-,26?,27-,28?,29?,30?,31?/m1/s1
• InChIKey: ANUQDVHQAAVILV-FWYHOUGQSA-N
• XLogP: 3.82
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.77
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	6
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 [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate (CID 134718840) is [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate is CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate?

The InChIKey is ANUQDVHQAAVILV-FWYHOUGQSA-N. The full InChI is InChI=1S/C31H59O13P/c1-3-5-7-9-11-13-15-17-19-24(32)41-21-23(43-25(33)20-18-16-14-12-10-8-6-4-2)22-42-45(39,40)44-31-29(37)27(35)26(34)28(36)30(31)38/h23,26-31,34-38H,3-22H2,1-2H3,(H,39,40)/t23-,26?,27-,28?,29?,30?,31?/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate?

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate has a molecular weight of 670.77 g/mol, XLogP of 3.82, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-undecanoyloxypropyl] undecanoate is sourced from PubChem (CID 134718840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).