[(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

C43H72O10 — CID 134720737

About [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

[(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (PubChem CID 134720737) has the molecular formula C43H72O10 and a molecular weight of 749.04 g/mol. Its IUPAC name is [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• PubChem CID: 134720737
• Molecular Formula: C43H72O10
• Molecular Weight: 749.04 g/mol
• Exact Mass: 748.51
• IUPAC Name: [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C43H72O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,9,11,13-18,36-37,40-44,47-49H,3-4,6,8,10,12,19-35H2,1-2H3/b7-5+,11-9+,15-13+,16-14+,18-17+/t36-,37-,40+,41?,42?,43-/m1/s1
• InChIKey: BFGDRCCLTBIJSP-IDLMYDQTSA-N
• XLogP: 7.88
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.04
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The IUPAC name of [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (CID 134720737) is [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

What is the SMILES notation for [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The canonical SMILES for [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The InChIKey is BFGDRCCLTBIJSP-IDLMYDQTSA-N. The full InChI is InChI=1S/C43H72O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,9,11,13-18,36-37,40-44,47-49H,3-4,6,8,10,12,19-35H2,1-2H3/b7-5+,11-9+,15-13+,16-14+,18-17+/t36-,37-,40+,41?,42?,43-/m1/s1.

What are the key properties of [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

[(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 749.04 g/mol, XLogP of 7.88, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 134720737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).