[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate

C42H73O13P — CID 134762411

About [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate (PubChem CID 134762411) has the molecular formula C42H73O13P and a molecular weight of 817.01 g/mol. Its IUPAC name is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate.

Molecular Properties

• Compound Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate
• PubChem CID: 134762411
• Molecular Formula: C42H73O13P
• Molecular Weight: 817.01 g/mol
• Exact Mass: 816.48
• IUPAC Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate
• SMILES: CC/C=C/C/C=C/CCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C42H73O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(43)52-32-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)54-36(44)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,18,21,25,27,34,37-42,45-49H,3-4,6,8-10,12,14-17,19-20,22-24,26,28-33H2,1-2H3,(H,50,51)/b7-5+,13-11+,21-18+,27-25+/t34?,37?,38-,39?,40?,41?,42?/m0/s1
• InChIKey: QVQAEHBZMSNNIO-LKGBFQFVSA-N
• XLogP: 7.22
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	817.01
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate?

The IUPAC name of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate (CID 134762411) is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate.

What is the SMILES notation for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate?

The canonical SMILES for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate is CC/C=C/C/C=C/CCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate?

The InChIKey is QVQAEHBZMSNNIO-LKGBFQFVSA-N. The full InChI is InChI=1S/C42H73O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(43)52-32-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)54-36(44)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,18,21,25,27,34,37-42,45-49H,3-4,6,8-10,12,14-17,19-20,22-24,26,28-33H2,1-2H3,(H,50,51)/b7-5+,13-11+,21-18+,27-25+/t34?,37?,38-,39?,40?,41?,42?/m0/s1.

What are the key properties of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate?

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate has a molecular weight of 817.01 g/mol, XLogP of 7.22, 33 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-heptadeca-11,14-dienoate is sourced from PubChem (CID 134762411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).