[(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate

C53H88O15 — CID 134720932

About [(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate

[(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate (PubChem CID 134720932) has the molecular formula C53H88O15 and a molecular weight of 965.27 g/mol. Its IUPAC name is [(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate
• PubChem CID: 134720932
• Molecular Formula: C53H88O15
• Molecular Weight: 965.27 g/mol
• Exact Mass: 964.61
• IUPAC Name: [(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)C(O)C2O)[C@@H](O)C(O)C1O)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C53H88O15/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-45(56)66-41(38-63-44(55)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h6,8,11-14,17-19,21-22,24,41-43,46-54,57-62H,3-5,7,9-10,15-16,20,23,25-40H2,1-2H3/b8-6+,13-11+,14-12+,19-17+,21-18+,24-22+/t41-,42+,43+,46-,47-,48?,49?,50?,51?,52+,53+/m1/s1
• InChIKey: BHBWPKCVTGANHE-PYJFHXHTSA-N
• XLogP: 7.04
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	965.27
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The IUPAC name of [(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate (CID 134720932) is [(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](O)C(O)C2O)[C@@H](O)C(O)C1O)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The InChIKey is BHBWPKCVTGANHE-PYJFHXHTSA-N. The full InChI is InChI=1S/C53H88O15/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-45(56)66-41(38-63-44(55)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h6,8,11-14,17-19,21-22,24,41-43,46-54,57-62H,3-5,7,9-10,15-16,20,23,25-40H2,1-2H3/b8-6+,13-11+,14-12+,19-17+,21-18+,24-22+/t41-,42+,43+,46-,47-,48?,49?,50?,51?,52+,53+/m1/s1.

What are the key properties of [(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

[(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate has a molecular weight of 965.27 g/mol, XLogP of 7.04, 38 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate is sourced from PubChem (CID 134720932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).