[(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate

C44H76O10 — CID 134752809

About [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate

[(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate (PubChem CID 134752809) has the molecular formula C44H76O10 and a molecular weight of 765.08 g/mol. Its IUPAC name is [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate
• PubChem CID: 134752809
• Molecular Formula: C44H76O10
• Molecular Weight: 765.08 g/mol
• Exact Mass: 764.54
• IUPAC Name: [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C/CCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C44H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)53-37(36-52-44-43(50)42(49)41(48)38(34-45)54-44)35-51-39(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,16-19,23,25,37-38,41-45,48-50H,3-10,12,14-15,20-22,24,26-36H2,1-2H3/b13-11+,18-16+,19-17+,25-23+/t37-,38-,41+,42?,43?,44-/m0/s1
• InChIKey: NMCOHDJMNFONAS-DECNCNFGSA-N
• XLogP: 8.49
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.08
LogP ≤ 5	8.49
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)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate (CID 134752809) is [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C/CCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The InChIKey is NMCOHDJMNFONAS-DECNCNFGSA-N. The full InChI is InChI=1S/C44H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)53-37(36-52-44-43(50)42(49)41(48)38(34-45)54-44)35-51-39(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,16-19,23,25,37-38,41-45,48-50H,3-10,12,14-15,20-22,24,26-36H2,1-2H3/b13-11+,18-16+,19-17+,25-23+/t37-,38-,41+,42?,43?,44-/m0/s1.

What are the key properties of [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

[(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate has a molecular weight of 765.08 g/mol, XLogP of 8.49, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 134752809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).