[(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate

C42H77NO7 — CID 91333113

About [(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate

[(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate (PubChem CID 91333113) has the molecular formula C42H77NO7 and a molecular weight of 708.08 g/mol. Its IUPAC name is [(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
• PubChem CID: 91333113
• Molecular Formula: C42H77NO7
• Molecular Weight: 708.08 g/mol
• Exact Mass: 707.57
• IUPAC Name: [(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COC(=O)[C@@H](N)CO)OC(=O)CCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C42H77NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)48-36-38(37-49-42(47)39(43)35-44)50-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,44H,3-16,21-37,43H2,1-2H3/t38-,39+/m1/s1
• InChIKey: IUZXRZGFAQFXNB-RGULYWFUSA-N
• XLogP: 10.38
• TPSA: 125.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.08
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?

The IUPAC name of [(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate (CID 91333113) is [(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate.

What is the SMILES notation for [(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?

The canonical SMILES for [(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COC(=O)[C@@H](N)CO)OC(=O)CCCCCCCC=CCCCCCCCC.

What is the InChIKey of [(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?

The InChIKey is IUZXRZGFAQFXNB-RGULYWFUSA-N. The full InChI is InChI=1S/C42H77NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)48-36-38(37-49-42(47)39(43)35-44)50-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,44H,3-16,21-37,43H2,1-2H3/t38-,39+/m1/s1.

What are the key properties of [(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?

[(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate has a molecular weight of 708.08 g/mol, XLogP of 10.38, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate is sourced from PubChem (CID 91333113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).