[(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C69H117NO7S — CID 88798647

About [(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 88798647) has the molecular formula C69H117NO7S and a molecular weight of 1104.76 g/mol. Its IUPAC name is [(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 88798647
• Molecular Formula: C69H117NO7S
• Molecular Weight: 1104.76 g/mol
• Exact Mass: 1103.86
• IUPAC Name: [(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C69H117NO7S/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-48-55-65(71)70-64(69(74)77-68(61-51-44-42-45-52-61)62-53-46-43-47-54-62)60-78-59-63(76-67(73)57-50-41-38-35-32-28-24-21-18-15-12-9-6-3)58-75-66(72)56-49-40-37-34-31-27-23-20-17-14-11-8-5-2/h42-47,51-54,63-64,68H,4-41,48-50,55-60H2,1-3H3,(H,70,71)/t63-,64-/m1/s1
• InChIKey: RDKGBKUQRKDSIK-CEOZETRISA-N
• XLogP: 20.22
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 56
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.76
LogP ≤ 5	20.22
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-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 88798647) is [(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is RDKGBKUQRKDSIK-CEOZETRISA-N. The full InChI is InChI=1S/C69H117NO7S/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-48-55-65(71)70-64(69(74)77-68(61-51-44-42-45-52-61)62-53-46-43-47-54-62)60-78-59-63(76-67(73)57-50-41-38-35-32-28-24-21-18-15-12-9-6-3)58-75-66(72)56-49-40-37-34-31-27-23-20-17-14-11-8-5-2/h42-47,51-54,63-64,68H,4-41,48-50,55-60H2,1-3H3,(H,70,71)/t63-,64-/m1/s1.

What are the key properties of [(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

[(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1104.76 g/mol, XLogP of 20.22, 56 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 88798647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).