[1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C53H95O12P — CID 165286976

About [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 165286976) has the molecular formula C53H95O12P and a molecular weight of 955.30 g/mol. Its IUPAC name is [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 165286976
• Molecular Formula: C53H95O12P
• Molecular Weight: 955.30 g/mol
• Exact Mass: 954.66
• IUPAC Name: [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C53H95O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-62-44-46(45-63-66(60,61)65-53-51(58)49(56)48(55)50(57)52(53)59)64-47(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,26,46,48-53,55-59H,3-10,15-16,21-23,25,27-45H2,1-2H3,(H,60,61)/b13-11-,14-12-,19-17-,20-18-,26-24-
• InChIKey: RGFDSXRZFBWOJV-HIJBZSNWSA-N
• XLogP: 11.76
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	955.30
LogP ≤ 5	11.76
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-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 165286976) is [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is RGFDSXRZFBWOJV-HIJBZSNWSA-N. The full InChI is InChI=1S/C53H95O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-62-44-46(45-63-66(60,61)65-53-51(58)49(56)48(55)50(57)52(53)59)64-47(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,26,46,48-53,55-59H,3-10,15-16,21-23,25,27-45H2,1-2H3,(H,60,61)/b13-11-,14-12-,19-17-,20-18-,26-24-.

What are the key properties of [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 955.30 g/mol, XLogP of 11.76, 44 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 165286976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).