[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate

C46H84O10 — CID 134779939

About [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate

[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate (PubChem CID 134779939) has the molecular formula C46H84O10 and a molecular weight of 797.17 g/mol. Its IUPAC name is [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate
• PubChem CID: 134779939
• Molecular Formula: C46H84O10
• Molecular Weight: 797.17 g/mol
• Exact Mass: 796.61
• IUPAC Name: [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate
• SMILES: CCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C46H84O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(48)53-37-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)55-42(49)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h12,14,17-18,39-40,43-47,50-52H,3-11,13,15-16,19-38H2,1-2H3/b14-12+,18-17+/t39-,40-,43+,44?,45?,46-/m0/s1
• InChIKey: XUVZAGFDSVHCLE-UADYMXSFSA-N
• XLogP: 9.72
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.17
LogP ≤ 5	9.72
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)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate?

The IUPAC name of [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate (CID 134779939) is [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate.

What is the SMILES notation for [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate?

The canonical SMILES for [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate is CCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate?

The InChIKey is XUVZAGFDSVHCLE-UADYMXSFSA-N. The full InChI is InChI=1S/C46H84O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(48)53-37-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)55-42(49)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h12,14,17-18,39-40,43-47,50-52H,3-11,13,15-16,19-38H2,1-2H3/b14-12+,18-17+/t39-,40-,43+,44?,45?,46-/m0/s1.

What are the key properties of [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate?

[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate has a molecular weight of 797.17 g/mol, XLogP of 9.72, 38 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-docos-13-enoate is sourced from PubChem (CID 134779939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).