[(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate

C44H82O10 — CID 134765829

About [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate

[(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate (PubChem CID 134765829) has the molecular formula C44H82O10 and a molecular weight of 771.13 g/mol. Its IUPAC name is [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate
• PubChem CID: 134765829
• Molecular Formula: C44H82O10
• Molecular Weight: 771.13 g/mol
• Exact Mass: 770.59
• IUPAC Name: [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate
• SMILES: CCCCCCCC/C=C/CCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H82O10/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-40(47)53-37(36-52-44-43(50)42(49)41(48)38(34-45)54-44)35-51-39(46)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h20,22,37-38,41-45,48-50H,3-19,21,23-36H2,1-2H3/b22-20+/t37-,38-,41+,42?,43?,44-/m1/s1
• InChIKey: SADWUNNIZVLNDC-KKOJTAIYSA-N
• XLogP: 9.17
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.13
LogP ≤ 5	9.17
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-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate?

The IUPAC name of [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate (CID 134765829) is [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate.

What is the SMILES notation for [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate?

The canonical SMILES for [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate is CCCCCCCC/C=C/CCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate?

The InChIKey is SADWUNNIZVLNDC-KKOJTAIYSA-N. The full InChI is InChI=1S/C44H82O10/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-40(47)53-37(36-52-44-43(50)42(49)41(48)38(34-45)54-44)35-51-39(46)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h20,22,37-38,41-45,48-50H,3-19,21,23-36H2,1-2H3/b22-20+/t37-,38-,41+,42?,43?,44-/m1/s1.

What are the key properties of [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate?

[(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate has a molecular weight of 771.13 g/mol, XLogP of 9.17, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 134765829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).