[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate

C47H68O15 — CID 134758135

About [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate (PubChem CID 134758135) has the molecular formula C47H68O15 and a molecular weight of 873.05 g/mol. Its IUPAC name is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate.

Molecular Properties

• Compound Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate
• PubChem CID: 134758135
• Molecular Formula: C47H68O15
• Molecular Weight: 873.05 g/mol
• Exact Mass: 872.46
• IUPAC Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=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)CCC/C=C/C=C/C=C/C=C/C=C/CC
• InChI: InChI=1S/C47H68O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h5-24,35-37,40-48,51-56H,3-4,25-34H2,1-2H3/b7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,23-21+,24-22+/t35?,36-,37-,40+,41+,42?,43?,44?,45?,46-,47-/m1/s1
• InChIKey: PIXHEYOOBILCJC-FJWBMNOISA-N
• XLogP: 3.80
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.05
LogP ≤ 5	3.80
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

The IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate (CID 134758135) is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate.

What is the SMILES notation for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

The canonical SMILES for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=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)CCC/C=C/C=C/C=C/C=C/C=C/CC.

What is the InChIKey of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

The InChIKey is PIXHEYOOBILCJC-FJWBMNOISA-N. The full InChI is InChI=1S/C47H68O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h5-24,35-37,40-48,51-56H,3-4,25-34H2,1-2H3/b7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,23-21+,24-22+/t35?,36-,37-,40+,41+,42?,43?,44?,45?,46-,47-/m1/s1.

What are the key properties of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate?

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate has a molecular weight of 873.05 g/mol, XLogP of 3.80, 28 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]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,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoate is sourced from PubChem (CID 134758135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).