[1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

C42H68O15 — CID 134736738

About [1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate

[1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (PubChem CID 134736738) has the molecular formula C42H68O15 and a molecular weight of 812.99 g/mol. Its IUPAC name is [1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• PubChem CID: 134736738
• Molecular Formula: C42H68O15
• Molecular Weight: 812.99 g/mol
• Exact Mass: 812.46
• IUPAC Name: [1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CC/C=C/CCCCCC)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/C42H68O15/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-34(45)55-30(27-52-33(44)24-22-20-18-12-10-8-6-4-2)28-53-41-40(51)38(49)36(47)32(57-41)29-54-42-39(50)37(48)35(46)31(26-43)56-42/h5,7,9,11,13-16,18,20,30-32,35-43,46-51H,3-4,6,8,10,12,17,19,21-29H2,1-2H3/b7-5+,11-9+,14-13+,16-15+,20-18+/t30?,31-,32-,35+,36+,37?,38?,39?,40?,41-,42-/m1/s1
• InChIKey: HVMNCONZIJBIQF-FSDNPDEASA-N
• XLogP: 2.97
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.99
LogP ≤ 5	2.97
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 [1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The IUPAC name of [1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate (CID 134736738) is [1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

What is the SMILES notation for [1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The canonical SMILES for [1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CC/C=C/CCCCCC)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 [1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The InChIKey is HVMNCONZIJBIQF-FSDNPDEASA-N. The full InChI is InChI=1S/C42H68O15/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-34(45)55-30(27-52-33(44)24-22-20-18-12-10-8-6-4-2)28-53-41-40(51)38(49)36(47)32(57-41)29-54-42-39(50)37(48)35(46)31(26-43)56-42/h5,7,9,11,13-16,18,20,30-32,35-43,46-51H,3-4,6,8,10,12,17,19,21-29H2,1-2H3/b7-5+,11-9+,14-13+,16-15+,20-18+/t30?,31-,32-,35+,36+,37?,38?,39?,40?,41-,42-/m1/s1.

What are the key properties of [1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

[1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate has a molecular weight of 812.99 g/mol, XLogP of 2.97, 28 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-[(E)-undec-4-enoyl]oxypropan-2-yl] (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoate is sourced from PubChem (CID 134736738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).