[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate

C44H85O12P — CID 52928568

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate (PubChem CID 52928568) has the molecular formula C44H85O12P and a molecular weight of 837.13 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate
• PubChem CID: 52928568
• Molecular Formula: C44H85O12P
• Molecular Weight: 837.13 g/mol
• Exact Mass: 836.58
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C44H85O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-53-35-37(55-38(45)33-31-29-27-25-23-16-14-12-10-8-6-4-2)36-54-57(51,52)56-44-42(49)40(47)39(46)41(48)43(44)50/h32,34,37,39-44,46-50H,3-31,33,35-36H2,1-2H3,(H,51,52)/b34-32-/t37-,39?,40-,41?,42?,43?,44?/m1/s1
• InChIKey: BWDWZVKBEQXGRO-LFGRRODOSA-N
• XLogP: 9.49
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	837.13
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate (CID 52928568) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate is CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate?

The InChIKey is BWDWZVKBEQXGRO-LFGRRODOSA-N. The full InChI is InChI=1S/C44H85O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-53-35-37(55-38(45)33-31-29-27-25-23-16-14-12-10-8-6-4-2)36-54-57(51,52)56-44-42(49)40(47)39(46)41(48)43(44)50/h32,34,37,39-44,46-50H,3-31,33,35-36H2,1-2H3,(H,51,52)/b34-32-/t37-,39?,40-,41?,42?,43?,44?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate has a molecular weight of 837.13 g/mol, XLogP of 9.49, 39 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate is sourced from PubChem (CID 52928568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).