[(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate

C51H97O13P — CID 134762678

About [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate

[(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate (PubChem CID 134762678) has the molecular formula C51H97O13P and a molecular weight of 949.30 g/mol. Its IUPAC name is [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate
• PubChem CID: 134762678
• Molecular Formula: C51H97O13P
• Molecular Weight: 949.30 g/mol
• Exact Mass: 948.67
• IUPAC Name: [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate
• SMILES: CCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H97O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h16,18,43,46-51,54-58H,3-15,17,19-42H2,1-2H3,(H,59,60)/b18-16+/t43-,46?,47-,48?,49?,50?,51?/m1/s1
• InChIKey: QXPPSFGVIWDDDS-FZZULVMASA-N
• XLogP: 11.40
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	949.30
LogP ≤ 5	11.40
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-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate?

The IUPAC name of [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate (CID 134762678) is [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate.

What is the SMILES notation for [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate?

The canonical SMILES for [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate is CCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate?

The InChIKey is QXPPSFGVIWDDDS-FZZULVMASA-N. The full InChI is InChI=1S/C51H97O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h16,18,43,46-51,54-58H,3-15,17,19-42H2,1-2H3,(H,59,60)/b18-16+/t43-,46?,47-,48?,49?,50?,51?/m1/s1.

What are the key properties of [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate?

[(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate has a molecular weight of 949.30 g/mol, XLogP of 11.40, 45 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 134762678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).