[1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate

C54H101O13P — CID 138253142

About [1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate

[1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate (PubChem CID 138253142) has the molecular formula C54H101O13P and a molecular weight of 989.36 g/mol. Its IUPAC name is [1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate
• PubChem CID: 138253142
• Molecular Formula: C54H101O13P
• Molecular Weight: 989.36 g/mol
• Exact Mass: 988.70
• IUPAC Name: [1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C54H101O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-48(56)66-46(45-65-68(62,63)67-54-52(60)50(58)49(57)51(59)53(54)61)44-64-47(55)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h20-23,46,49-54,57-61H,3-19,24-45H2,1-2H3,(H,62,63)/b22-20-,23-21-
• InChIKey: RKLMOXMLCAHKEL-YEUCEMRASA-N
• XLogP: 12.35
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	989.36
LogP ≤ 5	12.35
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 [1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The IUPAC name of [1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate (CID 138253142) is [1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The canonical SMILES for [1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The InChIKey is RKLMOXMLCAHKEL-YEUCEMRASA-N. The full InChI is InChI=1S/C54H101O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-48(56)66-46(45-65-68(62,63)67-54-52(60)50(58)49(57)51(59)53(54)61)44-64-47(55)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h20-23,46,49-54,57-61H,3-19,24-45H2,1-2H3,(H,62,63)/b22-20-,23-21-.

What are the key properties of [1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

[1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate has a molecular weight of 989.36 g/mol, XLogP of 12.35, 47 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-henicos-11-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 138253142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).