[(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate

C60H108O15 — CID 134748007

About [(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate

[(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate (PubChem CID 134748007) has the molecular formula C60H108O15 and a molecular weight of 1069.51 g/mol. Its IUPAC name is [(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate
• PubChem CID: 134748007
• Molecular Formula: C60H108O15
• Molecular Weight: 1069.51 g/mol
• Exact Mass: 1068.77
• IUPAC Name: [(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=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)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H108O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-52(63)73-48(45-70-51(62)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2)46-71-59-58(69)56(67)54(65)50(75-59)47-72-60-57(68)55(66)53(64)49(44-61)74-60/h12,14,18,20,28,30,48-50,53-61,64-69H,3-11,13,15-17,19,21-27,29,31-47H2,1-2H3/b14-12+,20-18+,30-28+/t48-,49+,50+,53-,54-,55?,56?,57?,58?,59+,60+/m1/s1
• InChIKey: LUFVIHAEFLDWQY-GPIXEUELSA-N
• XLogP: 10.44
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 48
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.51
LogP ≤ 5	10.44
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-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate?

The IUPAC name of [(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate (CID 134748007) is [(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate.

What is the SMILES notation for [(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate?

The canonical SMILES for [(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=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)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate?

The InChIKey is LUFVIHAEFLDWQY-GPIXEUELSA-N. The full InChI is InChI=1S/C60H108O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-52(63)73-48(45-70-51(62)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2)46-71-59-58(69)56(67)54(65)50(75-59)47-72-60-57(68)55(66)53(64)49(44-61)74-60/h12,14,18,20,28,30,48-50,53-61,64-69H,3-11,13,15-17,19,21-27,29,31-47H2,1-2H3/b14-12+,20-18+,30-28+/t48-,49+,50+,53-,54-,55?,56?,57?,58?,59+,60+/m1/s1.

What are the key properties of [(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate?

[(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate has a molecular weight of 1069.51 g/mol, XLogP of 10.44, 48 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(8E,11E,14E)-icosa-8,11,14-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] pentacosanoate is sourced from PubChem (CID 134748007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).