[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate

C46H82O10 — CID 134749837

About [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate

[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate (PubChem CID 134749837) has the molecular formula C46H82O10 and a molecular weight of 795.15 g/mol. Its IUPAC name is [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate
• PubChem CID: 134749837
• Molecular Formula: C46H82O10
• Molecular Weight: 795.15 g/mol
• Exact Mass: 794.59
• IUPAC Name: [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C46H82O10/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(48)53-37-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)55-42(49)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10,12,16-19,39-40,43-47,50-52H,3-9,11,13-15,20-38H2,1-2H3/b12-10+,18-16+,19-17+/t39-,40-,43+,44?,45?,46-/m0/s1
• InChIKey: MKYPFAWRWUJMEC-FMTFZCORSA-N
• XLogP: 9.50
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.15
LogP ≤ 5	9.50
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-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate?

The IUPAC name of [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate (CID 134749837) is [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate.

What is the SMILES notation for [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate?

The canonical SMILES for [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate?

The InChIKey is MKYPFAWRWUJMEC-FMTFZCORSA-N. The full InChI is InChI=1S/C46H82O10/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(48)53-37-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)55-42(49)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10,12,16-19,39-40,43-47,50-52H,3-9,11,13-15,20-38H2,1-2H3/b12-10+,18-16+,19-17+/t39-,40-,43+,44?,45?,46-/m0/s1.

What are the key properties of [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate?

[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate has a molecular weight of 795.15 g/mol, XLogP of 9.50, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-icos-11-enoate is sourced from PubChem (CID 134749837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).