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

C47H85O13P — CID 134778596

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

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] docosanoate (PubChem CID 134778596) has the molecular formula C47H85O13P and a molecular weight of 889.16 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] docosanoate.

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] docosanoate
• PubChem CID: 134778596
• Molecular Formula: C47H85O13P
• Molecular Weight: 889.16 g/mol
• Exact Mass: 888.57
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] docosanoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,39,42-47,50-54H,3-5,7,9,11,13,15,17-38H2,1-2H3,(H,55,56)/b8-6+,12-10+,16-14+/t39?,42?,43-,44?,45?,46?,47?/m0/s1
• InChIKey: XINIYOXODXLDNJ-CRWIKJINSA-N
• XLogP: 9.39
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	889.16
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': '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] docosanoate?

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] docosanoate (CID 134778596) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] docosanoate.

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] docosanoate?

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] docosanoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)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] docosanoate?

The InChIKey is XINIYOXODXLDNJ-CRWIKJINSA-N. The full InChI is InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,39,42-47,50-54H,3-5,7,9,11,13,15,17-38H2,1-2H3,(H,55,56)/b8-6+,12-10+,16-14+/t39?,42?,43-,44?,45?,46?,47?/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] docosanoate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] docosanoate has a molecular weight of 889.16 g/mol, XLogP of 9.39, 39 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] docosanoate is sourced from PubChem (CID 134778596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).