[2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate

C55H94O15 — CID 134737277

About [2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate

[2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate (PubChem CID 134737277) has the molecular formula C55H94O15 and a molecular weight of 995.34 g/mol. Its IUPAC name is [2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate.

Molecular Properties

• Compound Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate
• PubChem CID: 134737277
• Molecular Formula: C55H94O15
• Molecular Weight: 995.34 g/mol
• Exact Mass: 994.66
• IUPAC Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCCCC(=O)OCC(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)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C55H94O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-46(57)65-40-43(68-47(58)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2)41-66-54-53(64)51(62)49(60)45(70-54)42-67-55-52(63)50(61)48(59)44(39-56)69-55/h5,7,11,13,17-18,25,28,32,34,43-45,48-56,59-64H,3-4,6,8-10,12,14-16,19-24,26-27,29-31,33,35-42H2,1-2H3/b7-5+,13-11+,18-17+,28-25+,34-32+/t43?,44-,45-,48+,49+,50?,51?,52?,53?,54-,55-/m1/s1
• InChIKey: IATXMXHJRFQNAM-MJIARWKDSA-N
• XLogP: 8.05
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	995.34
LogP ≤ 5	8.05
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 [2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate?

The IUPAC name of [2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate (CID 134737277) is [2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate.

What is the SMILES notation for [2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate?

The canonical SMILES for [2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCCCC(=O)OCC(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)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate?

The InChIKey is IATXMXHJRFQNAM-MJIARWKDSA-N. The full InChI is InChI=1S/C55H94O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-46(57)65-40-43(68-47(58)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2)41-66-54-53(64)51(62)49(60)45(70-54)42-67-55-52(63)50(61)48(59)44(39-56)69-55/h5,7,11,13,17-18,25,28,32,34,43-45,48-56,59-64H,3-4,6,8-10,12,14-16,19-24,26-27,29-31,33,35-42H2,1-2H3/b7-5+,13-11+,18-17+,28-25+,34-32+/t43?,44-,45-,48+,49+,50?,51?,52?,53?,54-,55-/m1/s1.

What are the key properties of [2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate?

[2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate has a molecular weight of 995.34 g/mol, XLogP of 8.05, 41 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4E,7E)-hexadeca-4,7-dienoyl]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] (15E,18E,21E)-tetracosa-15,18,21-trienoate is sourced from PubChem (CID 134737277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).