[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] (8E,11E,14E)-heptadeca-8,11,14-trienoate

C48H80O15 — CID 134766715

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] (8E,11E,14E)-heptadeca-8,11,14-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] (8E,11E,14E)-heptadeca-8,11,14-trienoate (PubChem CID 134766715) has the molecular formula C48H80O15 and a molecular weight of 897.15 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] (8E,11E,14E)-heptadeca-8,11,14-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] (8E,11E,14E)-heptadeca-8,11,14-trienoate
• PubChem CID: 134766715
• Molecular Formula: C48H80O15
• Molecular Weight: 897.15 g/mol
• Exact Mass: 896.55
• 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] (8E,11E,14E)-heptadeca-8,11,14-trienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCC(=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/C48H80O15/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-39(50)58-33-36(61-40(51)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)34-59-47-46(57)44(55)42(53)38(63-47)35-60-48-45(56)43(54)41(52)37(32-49)62-48/h5,7,11,13,17-19,21,25,27,36-38,41-49,52-57H,3-4,6,8-10,12,14-16,20,22-24,26,28-35H2,1-2H3/b7-5+,13-11+,19-17+,21-18+,27-25+/t36?,37-,38-,41+,42+,43?,44?,45?,46?,47-,48-/m1/s1
• InChIKey: SIHGLUCORSSFLR-PGDACTIPSA-N
• XLogP: 5.31
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	897.15
LogP ≤ 5	5.31
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] (8E,11E,14E)-heptadeca-8,11,14-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] (8E,11E,14E)-heptadeca-8,11,14-trienoate (CID 134766715) 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] (8E,11E,14E)-heptadeca-8,11,14-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] (8E,11E,14E)-heptadeca-8,11,14-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] (8E,11E,14E)-heptadeca-8,11,14-trienoate is CC/C=C/C/C=C/C/C=C/CCCCCCC(=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] (8E,11E,14E)-heptadeca-8,11,14-trienoate?

The InChIKey is SIHGLUCORSSFLR-PGDACTIPSA-N. The full InChI is InChI=1S/C48H80O15/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-39(50)58-33-36(61-40(51)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)34-59-47-46(57)44(55)42(53)38(63-47)35-60-48-45(56)43(54)41(52)37(32-49)62-48/h5,7,11,13,17-19,21,25,27,36-38,41-49,52-57H,3-4,6,8-10,12,14-16,20,22-24,26,28-35H2,1-2H3/b7-5+,13-11+,19-17+,21-18+,27-25+/t36?,37-,38-,41+,42+,43?,44?,45?,46?,47-,48-/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] (8E,11E,14E)-heptadeca-8,11,14-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] (8E,11E,14E)-heptadeca-8,11,14-trienoate has a molecular weight of 897.15 g/mol, XLogP of 5.31, 34 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] (8E,11E,14E)-heptadeca-8,11,14-trienoate is sourced from PubChem (CID 134766715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).