[1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C48H91O12P — CID 165202777

About [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 165202777) has the molecular formula C48H91O12P and a molecular weight of 891.22 g/mol. Its IUPAC name is [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 165202777
• Molecular Formula: C48H91O12P
• Molecular Weight: 891.22 g/mol
• Exact Mass: 890.62
• IUPAC Name: [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C48H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-57-39-41(40-58-61(55,56)60-48-46(53)44(51)43(50)45(52)47(48)54)59-42(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,41,43-48,50-54H,3-11,13,15-17,19-22,24-40H2,1-2H3,(H,55,56)/b14-12-,23-18-
• InChIKey: DJPWFWHMNRESBB-FTXUBOSRSA-N
• XLogP: 10.48
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	891.22
LogP ≤ 5	10.48
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-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 165202777) is [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is DJPWFWHMNRESBB-FTXUBOSRSA-N. The full InChI is InChI=1S/C48H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-57-39-41(40-58-61(55,56)60-48-46(53)44(51)43(50)45(52)47(48)54)59-42(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,41,43-48,50-54H,3-11,13,15-17,19-22,24-40H2,1-2H3,(H,55,56)/b14-12-,23-18-.

What are the key properties of [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

[1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 891.22 g/mol, XLogP of 10.48, 42 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 165202777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).