[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate

C51H89O13P — CID 134758397

About [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate (PubChem CID 134758397) has the molecular formula C51H89O13P and a molecular weight of 941.23 g/mol. Its IUPAC name is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate
• PubChem CID: 134758397
• Molecular Formula: C51H89O13P
• Molecular Weight: 941.23 g/mol
• Exact Mass: 940.60
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C51H89O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,20-21,23-24,43,46-51,54-58H,3-5,7,9,11,13,15,17-19,22,25-42H2,1-2H3,(H,59,60)/b8-6+,12-10+,16-14+,21-20+,24-23+/t43?,46?,47-,48?,49?,50?,51?/m0/s1
• InChIKey: PLLARFDCONXHRQ-ISCXZGCRSA-N
• XLogP: 10.51
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	941.23
LogP ≤ 5	10.51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate?

The IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate (CID 134758397) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate.

What is the SMILES notation for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate?

The canonical SMILES for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate?

The InChIKey is PLLARFDCONXHRQ-ISCXZGCRSA-N. The full InChI is InChI=1S/C51H89O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,20-21,23-24,43,46-51,54-58H,3-5,7,9,11,13,15,17-19,22,25-42H2,1-2H3,(H,59,60)/b8-6+,12-10+,16-14+,21-20+,24-23+/t43?,46?,47-,48?,49?,50?,51?/m0/s1.

What are the key properties of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate has a molecular weight of 941.23 g/mol, XLogP of 10.51, 41 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (11E,14E)-hexacosa-11,14-dienoate is sourced from PubChem (CID 134758397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).