[1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate

C56H109O12P — CID 165333271

About [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate

[1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate (PubChem CID 165333271) has the molecular formula C56H109O12P and a molecular weight of 1005.45 g/mol. Its IUPAC name is [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate
• PubChem CID: 165333271
• Molecular Formula: C56H109O12P
• Molecular Weight: 1005.45 g/mol
• Exact Mass: 1004.77
• IUPAC Name: [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H109O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-50(57)67-49(48-66-69(63,64)68-56-54(61)52(59)51(58)53(60)55(56)62)47-65-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,49,51-56,58-62H,3-17,19,21-48H2,1-2H3,(H,63,64)/b20-18-
• InChIKey: ZCGMZGSLKASZAT-ZZEZOPTASA-N
• XLogP: 13.83
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 51
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1005.45
LogP ≤ 5	13.83
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)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate?

The IUPAC name of [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate (CID 165333271) is [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate.

What is the SMILES notation for [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate?

The canonical SMILES for [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate is CCCCCCCC/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate?

The InChIKey is ZCGMZGSLKASZAT-ZZEZOPTASA-N. The full InChI is InChI=1S/C56H109O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-50(57)67-49(48-66-69(63,64)68-56-54(61)52(59)51(58)53(60)55(56)62)47-65-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,49,51-56,58-62H,3-17,19,21-48H2,1-2H3,(H,63,64)/b20-18-.

What are the key properties of [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate?

[1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate has a molecular weight of 1005.45 g/mol, XLogP of 13.83, 51 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 165333271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).