[(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate

C43H80O10 — CID 134777268

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

[(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate (PubChem CID 134777268) has the molecular formula C43H80O10 and a molecular weight of 757.10 g/mol. Its IUPAC name is [(2S)-1-[(E)-pentadec-9-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)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate
• PubChem CID: 134777268
• Molecular Formula: C43H80O10
• Molecular Weight: 757.10 g/mol
• Exact Mass: 756.58
• IUPAC Name: [(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate
• SMILES: CCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,36-37,40-44,47-49H,3-11,13,15-35H2,1-2H3/b14-12+/t36-,37-,40+,41?,42?,43-/m1/s1
• InChIKey: WVBLARUQYQSNLR-UXTIXRCCSA-N
• XLogP: 8.78
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.10
LogP ≤ 5	8.78
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)-pentadec-9-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)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate (CID 134777268) is [(2S)-1-[(E)-pentadec-9-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)-pentadec-9-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)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate is CCCCC/C=C/CCCCCCCC(=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)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate?

The InChIKey is WVBLARUQYQSNLR-UXTIXRCCSA-N. The full InChI is InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,36-37,40-44,47-49H,3-11,13,15-35H2,1-2H3/b14-12+/t36-,37-,40+,41?,42?,43-/m1/s1.

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

[(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate has a molecular weight of 757.10 g/mol, XLogP of 8.78, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 134777268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).