[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate

C51H79O13P — CID 134744227

About [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate (PubChem CID 134744227) has the molecular formula C51H79O13P and a molecular weight of 931.15 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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• PubChem CID: 134744227
• Molecular Formula: C51H79O13P
• Molecular Weight: 931.15 g/mol
• Exact Mass: 930.53
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C51H79O13P/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/h5-8,10-14,16-18,20-21,23-24,26,28,31,33,43,46-51,54-58H,3-4,9,15,19,22,25,27,29-30,32,34-42H2,1-2H3,(H,59,60)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,24-23+,28-26+,33-31+/t43?,46?,47-,48?,49?,50?,51?/m0/s1
• InChIKey: KLMHLAXCDHZFOI-MBYLTDAVSA-N
• XLogP: 9.39
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	931.15
LogP ≤ 5	9.39
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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate (CID 134744227) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The InChIKey is KLMHLAXCDHZFOI-MBYLTDAVSA-N. The full InChI is InChI=1S/C51H79O13P/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/h5-8,10-14,16-18,20-21,23-24,26,28,31,33,43,46-51,54-58H,3-4,9,15,19,22,25,27,29-30,32,34-42H2,1-2H3,(H,59,60)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,24-23+,28-26+,33-31+/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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate has a molecular weight of 931.15 g/mol, XLogP of 9.39, 36 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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate is sourced from PubChem (CID 134744227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).