[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate

C43H76O10 — CID 134747476

About [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate

[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate (PubChem CID 134747476) has the molecular formula C43H76O10 and a molecular weight of 753.07 g/mol. Its IUPAC name is [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate
• PubChem CID: 134747476
• Molecular Formula: C43H76O10
• Molecular Weight: 753.07 g/mol
• Exact Mass: 752.54
• IUPAC Name: [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate
• SMILES: CCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,36-37,40-44,47-49H,3-9,14-15,18-35H2,1-2H3/b12-10+,13-11+,17-16+/t36-,37-,40+,41?,42?,43-/m1/s1
• InChIKey: LPGHWCSOIUWSHC-KMDNTBOVSA-N
• XLogP: 8.33
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.07
LogP ≤ 5	8.33
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate?

The IUPAC name of [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate (CID 134747476) is [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate.

What is the SMILES notation for [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate?

The canonical SMILES for [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate is CCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate?

The InChIKey is LPGHWCSOIUWSHC-KMDNTBOVSA-N. The full InChI is InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,36-37,40-44,47-49H,3-9,14-15,18-35H2,1-2H3/b12-10+,13-11+,17-16+/t36-,37-,40+,41?,42?,43-/m1/s1.

What are the key properties of [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate?

[(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate has a molecular weight of 753.07 g/mol, XLogP of 8.33, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11E,14E)-icosa-11,14-dienoate is sourced from PubChem (CID 134747476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).