[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate

C50H95O13P — CID 52927973

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate (PubChem CID 52927973) has the molecular formula C50H95O13P and a molecular weight of 935.27 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate
• PubChem CID: 52927973
• Molecular Formula: C50H95O13P
• Molecular Weight: 935.27 g/mol
• Exact Mass: 934.65
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H95O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(52)62-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)40-60-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,42,45-50,53-57H,3-17,19,21-41H2,1-2H3,(H,58,59)/b20-18-/t42-,45?,46-,47?,48?,49?,50?/m1/s1
• InChIKey: JKPDLZRRVRBWAW-FVZORHMUSA-N
• XLogP: 11.01
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 44
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	935.27
LogP ≤ 5	11.01
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': '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)-icos-11-enoyl]oxypropan-2-yl] henicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate (CID 52927973) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate?

The InChIKey is JKPDLZRRVRBWAW-FVZORHMUSA-N. The full InChI is InChI=1S/C50H95O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(52)62-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)40-60-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,42,45-50,53-57H,3-17,19,21-41H2,1-2H3,(H,58,59)/b20-18-/t42-,45?,46-,47?,48?,49?,50?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate has a molecular weight of 935.27 g/mol, XLogP of 11.01, 44 rotatable bonds, 6 hydrogen bond donors, and 12 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-11-enoyl]oxypropan-2-yl] henicosanoate is sourced from PubChem (CID 52927973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).