[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate

C48H76O10 — CID 134767081

About [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate (PubChem CID 134767081) has the molecular formula C48H76O10 and a molecular weight of 813.13 g/mol. Its IUPAC name is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate
• PubChem CID: 134767081
• Molecular Formula: C48H76O10
• Molecular Weight: 813.13 g/mol
• Exact Mass: 812.54
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C48H76O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(50)55-39-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)57-44(51)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23,25,41-42,45-49,52-54H,3-4,9,15,19,22,24,26-40H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,25-23+/t41?,42-,45+,46?,47?,48-/m0/s1
• InChIKey: SLOANTGDUKKAKJ-OTSSMBECSA-N
• XLogP: 9.16
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.13
LogP ≤ 5	9.16
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 [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate?

The IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate (CID 134767081) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate.

What is the SMILES notation for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate?

The canonical SMILES for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate?

The InChIKey is SLOANTGDUKKAKJ-OTSSMBECSA-N. The full InChI is InChI=1S/C48H76O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(50)55-39-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)57-44(51)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23,25,41-42,45-49,52-54H,3-4,9,15,19,22,24,26-40H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,25-23+/t41?,42-,45+,46?,47?,48-/m0/s1.

What are the key properties of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate has a molecular weight of 813.13 g/mol, XLogP of 9.16, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate is sourced from PubChem (CID 134767081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).