[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate

C43H78O8 — CID 57347161

About [(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate

[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate (PubChem CID 57347161) has the molecular formula C43H78O8 and a molecular weight of 723.09 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate
• PubChem CID: 57347161
• Molecular Formula: C43H78O8
• Molecular Weight: 723.09 g/mol
• Exact Mass: 722.57
• IUPAC Name: [(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@@H](O)[C@H](O)[C@@H](O)C(C)=O
• InChI: InChI=1S/C43H78O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(45)50-36-38(42(48)43(49)41(47)37(3)44)51-40(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38,41-43,47-49H,4-17,22-36H2,1-3H3/t38-,41+,42-,43-/m1/s1
• InChIKey: HTUTYWLKRWKVBF-IPOPOTKRSA-N
• XLogP: 10.19
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.09
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate?

The IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate (CID 57347161) is [(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate.

What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate?

The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)[C@@H](O)[C@H](O)[C@@H](O)C(C)=O.

What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate?

The InChIKey is HTUTYWLKRWKVBF-IPOPOTKRSA-N. The full InChI is InChI=1S/C43H78O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(45)50-36-38(42(48)43(49)41(47)37(3)44)51-40(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38,41-43,47-49H,4-17,22-36H2,1-3H3/t38-,41+,42-,43-/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate?

[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate has a molecular weight of 723.09 g/mol, XLogP of 10.19, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate is sourced from PubChem (CID 57347161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).