[(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C42H78O11 — CID 77068199

About [(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 77068199) has the molecular formula C42H78O11 and a molecular weight of 759.07 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 77068199
• Molecular Formula: C42H78O11
• Molecular Weight: 759.07 g/mol
• Exact Mass: 758.55
• IUPAC Name: [(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC=O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H78O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(44)50-31-35(32-51-42-41(48)40(47)39(46)36(53-42)33-49-34-43)52-38(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-36,39-42,46-48H,3-33H2,1-2H3/t35-,36-,39+,40+,41-,42-/m1/s1
• InChIKey: SJZULMCMTBCJOG-HEMKMFBASA-N
• XLogP: 8.40
• TPSA: 158.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.07
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 77068199) is [(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC=O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is SJZULMCMTBCJOG-HEMKMFBASA-N. The full InChI is InChI=1S/C42H78O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(44)50-31-35(32-51-42-41(48)40(47)39(46)36(53-42)33-49-34-43)52-38(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-36,39-42,46-48H,3-33H2,1-2H3/t35-,36-,39+,40+,41-,42-/m1/s1.

What are the key properties of [(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

[(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 759.07 g/mol, XLogP of 8.40, 37 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(2R,3R,4S,5R,6R)-6-(formyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 77068199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).