[(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate

C63H116O15 — CID 134720662

About [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate

[(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate (PubChem CID 134720662) has the molecular formula C63H116O15 and a molecular weight of 1113.61 g/mol. Its IUPAC name is [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate
• PubChem CID: 134720662
• Molecular Formula: C63H116O15
• Molecular Weight: 1113.61 g/mol
• Exact Mass: 1112.83
• IUPAC Name: [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H116O15/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-55(66)76-51(48-73-54(65)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2)49-74-62-61(72)59(70)57(68)53(78-62)50-75-63-60(71)58(69)56(67)52(47-64)77-63/h12,14,18,20,51-53,56-64,67-72H,3-11,13,15-17,19,21-50H2,1-2H3/b14-12+,20-18+/t51-,52+,53+,56-,57-,58?,59?,60?,61?,62+,63+/m1/s1
• InChIKey: BERLUMYLLCMLTO-ILTQYRFNSA-N
• XLogP: 11.84
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 52
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1113.61
LogP ≤ 5	11.84
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-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate?

The IUPAC name of [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate (CID 134720662) is [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate.

What is the SMILES notation for [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate?

The canonical SMILES for [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate?

The InChIKey is BERLUMYLLCMLTO-ILTQYRFNSA-N. The full InChI is InChI=1S/C63H116O15/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-55(66)76-51(48-73-54(65)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2)49-74-62-61(72)59(70)57(68)53(78-62)50-75-63-60(71)58(69)56(67)52(47-64)77-63/h12,14,18,20,51-53,56-64,67-72H,3-11,13,15-17,19,21-50H2,1-2H3/b14-12+,20-18+/t51-,52+,53+,56-,57-,58?,59?,60?,61?,62+,63+/m1/s1.

What are the key properties of [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate?

[(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate has a molecular weight of 1113.61 g/mol, XLogP of 11.84, 52 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(13E,16E)-docosa-13,16-dienoyl]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] hexacosanoate is sourced from PubChem (CID 134720662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).