[(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate

C45H84O10 — CID 134735193

About [(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate

[(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate (PubChem CID 134735193) has the molecular formula C45H84O10 and a molecular weight of 785.16 g/mol. Its IUPAC name is [(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate
• PubChem CID: 134735193
• Molecular Formula: C45H84O10
• Molecular Weight: 785.16 g/mol
• Exact Mass: 784.61
• IUPAC Name: [(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
• InChI: InChI=1S/C45H84O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(48)54-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)36-52-40(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,38-39,42-46,49-51H,3-16,19-37H2,1-2H3/b18-17+/t38-,39-,42+,43?,44?,45-/m1/s1
• InChIKey: HHPSUWXMIAFLHA-OKWXHFMLSA-N
• XLogP: 9.56
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.16
LogP ≤ 5	9.56
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-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate?

The IUPAC name of [(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate (CID 134735193) is [(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate.

What is the SMILES notation for [(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate?

The canonical SMILES for [(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate is CCCCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.

What is the InChIKey of [(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate?

The InChIKey is HHPSUWXMIAFLHA-OKWXHFMLSA-N. The full InChI is InChI=1S/C45H84O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(48)54-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)36-52-40(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,38-39,42-46,49-51H,3-16,19-37H2,1-2H3/b18-17+/t38-,39-,42+,43?,44?,45-/m1/s1.

What are the key properties of [(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate?

[(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate has a molecular weight of 785.16 g/mol, XLogP of 9.56, 38 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hexadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-icos-11-enoate is sourced from PubChem (CID 134735193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).