[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate

C47H78O10 — CID 134768794

About [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate

[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate (PubChem CID 134768794) has the molecular formula C47H78O10 and a molecular weight of 803.13 g/mol. Its IUPAC name is [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate
• PubChem CID: 134768794
• Molecular Formula: C47H78O10
• Molecular Weight: 803.13 g/mol
• Exact Mass: 802.56
• IUPAC Name: [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C47H78O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,18,21-23,27,29,40-41,44-48,51-53H,3-5,7,9,11,13,15,17,19-20,24-26,28,30-39H2,1-2H3/b8-6+,12-10+,16-14+,21-18+,23-22+,29-27+/t40-,41-,44+,45?,46?,47-/m0/s1
• InChIKey: TUOOKSVEMJOOQN-VNZXBMIPSA-N
• XLogP: 9.22
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.13
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate?

The IUPAC name of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate (CID 134768794) is [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate.

What is the SMILES notation for [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate?

The canonical SMILES for [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate?

The InChIKey is TUOOKSVEMJOOQN-VNZXBMIPSA-N. The full InChI is InChI=1S/C47H78O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,10,12,14,16,18,21-23,27,29,40-41,44-48,51-53H,3-5,7,9,11,13,15,17,19-20,24-26,28,30-39H2,1-2H3/b8-6+,12-10+,16-14+,21-18+,23-22+,29-27+/t40-,41-,44+,45?,46?,47-/m0/s1.

What are the key properties of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate?

[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate has a molecular weight of 803.13 g/mol, XLogP of 9.22, 35 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate is sourced from PubChem (CID 134768794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).