[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate

C57H86O15 — CID 134729442

About [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate (PubChem CID 134729442) has the molecular formula C57H86O15 and a molecular weight of 1011.30 g/mol. Its IUPAC name is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

Molecular Properties

• Compound Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• PubChem CID: 134729442
• Molecular Formula: C57H86O15
• Molecular Weight: 1011.30 g/mol
• Exact Mass: 1010.60
• IUPAC Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/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/C57H86O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-48(59)67-42-45(70-49(60)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2)43-68-56-55(66)53(64)51(62)47(72-56)44-69-57-54(65)52(63)50(61)46(41-58)71-57/h5-8,10-14,16-18,20-21,23-24,26-28,30-31,33,45-47,50-58,61-66H,3-4,9,15,19,22,25,29,32,34-44H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,24-23+,28-26+,30-27+,33-31+/t45?,46-,47-,50+,51+,52?,53?,54?,55?,56-,57-/m1/s1
• InChIKey: FGWXTOVFNWFLFB-NCWXHCMASA-N
• XLogP: 7.48
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1011.30
LogP ≤ 5	7.48
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-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The IUPAC name of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate (CID 134729442) is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

What is the SMILES notation for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The canonical SMILES for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/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-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The InChIKey is FGWXTOVFNWFLFB-NCWXHCMASA-N. The full InChI is InChI=1S/C57H86O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-48(59)67-42-45(70-49(60)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2)43-68-56-55(66)53(64)51(62)47(72-56)44-69-57-54(65)52(63)50(61)46(41-58)71-57/h5-8,10-14,16-18,20-21,23-24,26-28,30-31,33,45-47,50-58,61-66H,3-4,9,15,19,22,25,29,32,34-44H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,24-23+,28-26+,30-27+,33-31+/t45?,46-,47-,50+,51+,52?,53?,54?,55?,56-,57-/m1/s1.

What are the key properties of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate has a molecular weight of 1011.30 g/mol, XLogP of 7.48, 37 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]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] (5E,8E,11E,14E,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoate is sourced from PubChem (CID 134729442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).