[(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate

C59H97NO7S — CID 22826104

About [(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate

[(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate (PubChem CID 22826104) has the molecular formula C59H97NO7S and a molecular weight of 964.49 g/mol. Its IUPAC name is [(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
• PubChem CID: 22826104
• Molecular Formula: C59H97NO7S
• Molecular Weight: 964.49 g/mol
• Exact Mass: 963.70
• IUPAC Name: [(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C59H97NO7S/c1-4-7-10-13-16-19-20-21-22-25-26-29-38-45-55(61)60-54(59(64)67-58(51-41-34-32-35-42-51)52-43-36-33-37-44-52)50-68-49-53(66-57(63)47-40-31-28-24-18-15-12-9-6-3)48-65-56(62)46-39-30-27-23-17-14-11-8-5-2/h32-37,41-44,53-54,58H,4-31,38-40,45-50H2,1-3H3,(H,60,61)/t53-,54+/m1/s1
• InChIKey: URDAAIVECWSCGV-CIEWLVHQSA-N
• XLogP: 16.32
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.49
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?

The IUPAC name of [(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate (CID 22826104) is [(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate.

What is the SMILES notation for [(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?

The canonical SMILES for [(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?

The InChIKey is URDAAIVECWSCGV-CIEWLVHQSA-N. The full InChI is InChI=1S/C59H97NO7S/c1-4-7-10-13-16-19-20-21-22-25-26-29-38-45-55(61)60-54(59(64)67-58(51-41-34-32-35-42-51)52-43-36-33-37-44-52)50-68-49-53(66-57(63)47-40-31-28-24-18-15-12-9-6-3)48-65-56(62)46-39-30-27-23-17-14-11-8-5-2/h32-37,41-44,53-54,58H,4-31,38-40,45-50H2,1-3H3,(H,60,61)/t53-,54+/m1/s1.

What are the key properties of [(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?

[(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate has a molecular weight of 964.49 g/mol, XLogP of 16.32, 46 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 22826104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).