[1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate

C55H107O12P — CID 165227840

About [1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate

[1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate (PubChem CID 165227840) has the molecular formula C55H107O12P and a molecular weight of 991.42 g/mol. Its IUPAC name is [1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate
• PubChem CID: 165227840
• Molecular Formula: C55H107O12P
• Molecular Weight: 991.42 g/mol
• Exact Mass: 990.75
• IUPAC Name: [1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H107O12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-49(56)66-48(47-65-68(62,63)67-55-53(60)51(58)50(57)52(59)54(55)61)46-64-45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h20,22,48,50-55,57-61H,3-19,21,23-47H2,1-2H3,(H,62,63)/b22-20-
• InChIKey: IFRKNEPZOHGHFF-XDOYNYLZSA-N
• XLogP: 13.44
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 50
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	991.42
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate?

The IUPAC name of [1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate (CID 165227840) is [1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate.

What is the SMILES notation for [1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate?

The canonical SMILES for [1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate is CCCCCCCCC/C=C\CCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate?

The InChIKey is IFRKNEPZOHGHFF-XDOYNYLZSA-N. The full InChI is InChI=1S/C55H107O12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-49(56)66-48(47-65-68(62,63)67-55-53(60)51(58)50(57)52(59)54(55)61)46-64-45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h20,22,48,50-55,57-61H,3-19,21,23-47H2,1-2H3,(H,62,63)/b22-20-.

What are the key properties of [1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate?

[1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate has a molecular weight of 991.42 g/mol, XLogP of 13.44, 50 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-henicos-11-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 165227840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).