[(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate

C47H81O13P — CID 134766465

About [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate

[(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134766465) has the molecular formula C47H81O13P and a molecular weight of 885.13 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134766465
• Molecular Formula: C47H81O13P
• Molecular Weight: 885.13 g/mol
• Exact Mass: 884.54
• IUPAC Name: [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-19,21-22,24,28,30,39,42-47,50-54H,3-13,15,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b16-14+,19-17+,21-18+,24-22+,30-28+/t39-,42?,43+,44?,45?,46?,47?/m1/s1
• InChIKey: SGAJHFIWPYRJST-GBWMPHRPSA-N
• XLogP: 8.94
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	885.13
LogP ≤ 5	8.94
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 [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134766465) is [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is SGAJHFIWPYRJST-GBWMPHRPSA-N. The full InChI is InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-19,21-22,24,28,30,39,42-47,50-54H,3-13,15,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b16-14+,19-17+,21-18+,24-22+,30-28+/t39-,42?,43+,44?,45?,46?,47?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 885.13 g/mol, XLogP of 8.94, 37 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134766465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).