[(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate

C67H103NO11Si — CID 56629851

About [(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate

[(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 56629851) has the molecular formula C67H103NO11Si and a molecular weight of 1126.64 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate
• PubChem CID: 56629851
• Molecular Formula: C67H103NO11Si
• Molecular Weight: 1126.64 g/mol
• Exact Mass: 1125.73
• IUPAC Name: [(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate
• SMILES: CCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H103NO11Si/c1-8-10-12-14-16-18-20-22-24-26-28-30-41-49-57(75-63(71)53-43-35-32-36-44-53)56(68-59(70)50-42-31-29-27-25-23-21-19-17-15-13-11-9-2)52-74-66-62(79-80(6,7)67(3,4)5)61(78-65(73)55-47-39-34-40-48-55)60(58(51-69)76-66)77-64(72)54-45-37-33-38-46-54/h32-41,43-49,56-58,60-62,66,69H,8-31,42,50-52H2,1-7H3,(H,68,70)/t56-,57+,58+,60+,61-,62-,66-/m0/s1
• InChIKey: DGRZASFXQHBTNL-IAMSBNBISA-N
• XLogP: 16.01
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.64
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate (CID 56629851) is [(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate is CCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate?

The InChIKey is DGRZASFXQHBTNL-IAMSBNBISA-N. The full InChI is InChI=1S/C67H103NO11Si/c1-8-10-12-14-16-18-20-22-24-26-28-30-41-49-57(75-63(71)53-43-35-32-36-44-53)56(68-59(70)50-42-31-29-27-25-23-21-19-17-15-13-11-9-2)52-74-66-62(79-80(6,7)67(3,4)5)61(78-65(73)55-47-39-34-40-48-55)60(58(51-69)76-66)77-64(72)54-45-37-33-38-46-54/h32-41,43-49,56-58,60-62,66,69H,8-31,42,50-52H2,1-7H3,(H,68,70)/t56-,57+,58+,60+,61-,62-,66-/m0/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate?

[(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 1126.64 g/mol, XLogP of 16.01, 41 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 56629851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).