[(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate

C53H96O10 — CID 134742187

About [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate

[(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate (PubChem CID 134742187) has the molecular formula C53H96O10 and a molecular weight of 893.34 g/mol. Its IUPAC name is [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate
• PubChem CID: 134742187
• Molecular Formula: C53H96O10
• Molecular Weight: 893.34 g/mol
• Exact Mass: 892.70
• IUPAC Name: [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C53H96O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(56)62-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)44-60-48(55)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,27,29,33,35,46-47,50-54,57-59H,3-16,18,20-26,28,30-32,34,36-45H2,1-2H3/b19-17+,29-27+,35-33+/t46-,47-,50+,51?,52?,53-/m1/s1
• InChIKey: JSGDNVCPGMMKTI-SLAYVQPNSA-N
• XLogP: 12.23
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.34
LogP ≤ 5	12.23
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-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate?

The IUPAC name of [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate (CID 134742187) is [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate.

What is the SMILES notation for [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate?

The canonical SMILES for [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate?

The InChIKey is JSGDNVCPGMMKTI-SLAYVQPNSA-N. The full InChI is InChI=1S/C53H96O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(56)62-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)44-60-48(55)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,27,29,33,35,46-47,50-54,57-59H,3-16,18,20-26,28,30-32,34,36-45H2,1-2H3/b19-17+,29-27+,35-33+/t46-,47-,50+,51?,52?,53-/m1/s1.

What are the key properties of [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate?

[(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate has a molecular weight of 893.34 g/mol, XLogP of 12.23, 44 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate is sourced from PubChem (CID 134742187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).