[(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate

C53H98O10 — CID 134728935

About [(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate

[(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate (PubChem CID 134728935) has the molecular formula C53H98O10 and a molecular weight of 895.36 g/mol. Its IUPAC name is [(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate
• PubChem CID: 134728935
• Molecular Formula: C53H98O10
• Molecular Weight: 895.36 g/mol
• Exact Mass: 894.72
• IUPAC Name: [(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C53H98O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(55)60-44-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)62-49(56)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h17-20,46-47,50-54,57-59H,3-16,21-45H2,1-2H3/b19-17+,20-18+/t46-,47-,50+,51?,52?,53-/m0/s1
• InChIKey: FCKLAJRLHBOWKE-GMMPWEEVSA-N
• XLogP: 12.45
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.36
LogP ≤ 5	12.45
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 [(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate?

The IUPAC name of [(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate (CID 134728935) is [(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate?

The canonical SMILES for [(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate?

The InChIKey is FCKLAJRLHBOWKE-GMMPWEEVSA-N. The full InChI is InChI=1S/C53H98O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(55)60-44-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)62-49(56)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h17-20,46-47,50-54,57-59H,3-16,21-45H2,1-2H3/b19-17+,20-18+/t46-,47-,50+,51?,52?,53-/m0/s1.

What are the key properties of [(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate?

[(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate has a molecular weight of 895.36 g/mol, XLogP of 12.45, 45 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate is sourced from PubChem (CID 134728935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).