[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate

C53H88O15 — CID 134752568

About [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate (PubChem CID 134752568) has the molecular formula C53H88O15 and a molecular weight of 965.27 g/mol. Its IUPAC name is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate
• PubChem CID: 134752568
• Molecular Formula: C53H88O15
• Molecular Weight: 965.27 g/mol
• Exact Mass: 964.61
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C/C/C=C/C/C=C/CC)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
• InChI: InChI=1S/C53H88O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)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/h5-8,10-14,16-18,41-43,46-54,57-62H,3-4,9,15,19-40H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+/t41?,42-,43-,46+,47+,48?,49?,50?,51?,52-,53-/m1/s1
• InChIKey: NJYIDJKNSIGJLV-POVFZJEJSA-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'}, {'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-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate?

The IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate (CID 134752568) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate.

What is the SMILES notation for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate?

The canonical SMILES for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C/C/C=C/C/C=C/CC)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.

What is the InChIKey of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate?

The InChIKey is NJYIDJKNSIGJLV-POVFZJEJSA-N. The full InChI is InChI=1S/C53H88O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)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/h5-8,10-14,16-18,41-43,46-54,57-62H,3-4,9,15,19-40H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+/t41?,42-,43-,46+,47+,48?,49?,50?,51?,52-,53-/m1/s1.

What are the key properties of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-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 [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (13E,16E,19E)-docosa-13,16,19-trienoate is sourced from PubChem (CID 134752568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).