[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C57H103O12P — CID 165242410

About [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 165242410) has the molecular formula C57H103O12P and a molecular weight of 1011.41 g/mol. Its IUPAC name is [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 165242410
• Molecular Formula: C57H103O12P
• Molecular Weight: 1011.41 g/mol
• Exact Mass: 1010.72
• IUPAC Name: [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C57H103O12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-47-66-48-50(49-67-70(64,65)69-57-55(62)53(60)52(59)54(61)56(57)63)68-51(58)46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h12,14-15,17-18,20-21,23,25-26,50,52-57,59-63H,3-11,13,16,19,22,24,27-49H2,1-2H3,(H,64,65)/b14-12-,17-15-,20-18-,23-21-,26-25-
• InChIKey: KLFUNQMCNIPPFV-QYYMOIRBSA-N
• XLogP: 13.32
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1011.41
LogP ≤ 5	13.32
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-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 165242410) is [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is KLFUNQMCNIPPFV-QYYMOIRBSA-N. The full InChI is InChI=1S/C57H103O12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-47-66-48-50(49-67-70(64,65)69-57-55(62)53(60)52(59)54(61)56(57)63)68-51(58)46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h12,14-15,17-18,20-21,23,25-26,50,52-57,59-63H,3-11,13,16,19,22,24,27-49H2,1-2H3,(H,64,65)/b14-12-,17-15-,20-18-,23-21-,26-25-.

What are the key properties of [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 1011.41 g/mol, XLogP of 13.32, 48 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 165242410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).