[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate

C42H79O12P — CID 52928541

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate (PubChem CID 52928541) has the molecular formula C42H79O12P and a molecular weight of 807.06 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate
• PubChem CID: 52928541
• Molecular Formula: C42H79O12P
• Molecular Weight: 807.06 g/mol
• Exact Mass: 806.53
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C42H79O12P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-51-33-35(53-36(43)31-29-27-25-23-21-16-14-12-10-8-6-4-2)34-52-55(49,50)54-42-40(47)38(45)37(44)39(46)41(42)48/h12,14,30,32,35,37-42,44-48H,3-11,13,15-29,31,33-34H2,1-2H3,(H,49,50)/b14-12-,32-30-/t35-,37?,38-,39?,40?,41?,42?/m1/s1
• InChIKey: QATUVPMWMIROTK-CNRNAYESSA-N
• XLogP: 8.49
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	807.06
LogP ≤ 5	8.49
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': 'isolated_alkene', '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)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate (CID 52928541) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate is CCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate?

The InChIKey is QATUVPMWMIROTK-CNRNAYESSA-N. The full InChI is InChI=1S/C42H79O12P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-51-33-35(53-36(43)31-29-27-25-23-21-16-14-12-10-8-6-4-2)34-52-55(49,50)54-42-40(47)38(45)37(44)39(46)41(42)48/h12,14,30,32,35,37-42,44-48H,3-11,13,15-29,31,33-34H2,1-2H3,(H,49,50)/b14-12-,32-30-/t35-,37?,38-,39?,40?,41?,42?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate has a molecular weight of 807.06 g/mol, XLogP of 8.49, 36 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)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 52928541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).