benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate

C108H89F3N2O29 — CID 162404226

IUPACbenzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
SMILESCC(=O)N[C@H]1C([C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O[C@@](OC2C(OC(=O)c3ccccc3)[C@H](O[C@H]3C(COC(=O)c4ccccc4)O[C@H](O/C(=N/c4ccccc4)C(F)(F)F)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)OC(COC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)(C(=O)OCc2ccccc2)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C108H89F3N2O29/c1-67(114)112-84-80(130-96(118)72-46-22-6-23-47-72)62-107(106(125)129-63-68-38-14-2-15-39-68,141-88(84)85(134-98(120)74-50-26-8-27-51-74)81(131-97(119)73-48-24-7-25-49-73)64-126-93(115)69-40-16-3-17-41-69)142-90-87(135-99(121)75-52-28-9-29-53-75)83(66-128-95(117)71-44-20-5-21-45-71)132-103(92(90)138-102(124)78-58-34-12-35-59-78)139-86-82(65-127-94(116)70-42-18-4-19-43-70)133-104(140-105(108(109,110)111)113-79-60-36-13-37-61-79)91(137-101(123)77-56-32-11-33-57-77)89(86)136-100(122)76-54-30-10-31-55-76/h2-61,80-92,103-104H,62-66H2,1H3,(H,112,114)/b113-105+/t80-,81-,82?,83?,84-,85-,86+,87+,88?,89?,90?,91?,92?,103+,104-,107+/m1/s1
InChIKeyFQBMTHCEMSIDSR-RASXRLRLSA-N
MW1935.88 g/mol
LogP15.40
Rot. Bonds35

About benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate

benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate (PubChem CID 162404226) has the molecular formula C108H89F3N2O29 and a molecular weight of 1935.88 g/mol. Its IUPAC name is benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
PubChem CID162404226
Molecular FormulaC108H89F3N2O29
Molecular Weight1935.88 g/mol
Exact Mass1934.55
IUPAC Namebenzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
SMILESCC(=O)N[C@H]1C([C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O[C@@](OC2C(OC(=O)c3ccccc3)[C@H](O[C@H]3C(COC(=O)c4ccccc4)O[C@H](O/C(=N/c4ccccc4)C(F)(F)F)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)OC(COC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)(C(=O)OCc2ccccc2)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C108H89F3N2O29/c1-67(114)112-84-80(130-96(118)72-46-22-6-23-47-72)62-107(106(125)129-63-68-38-14-2-15-39-68,141-88(84)85(134-98(120)74-50-26-8-27-51-74)81(131-97(119)73-48-24-7-25-49-73)64-126-93(115)69-40-16-3-17-41-69)142-90-87(135-99(121)75-52-28-9-29-53-75)83(66-128-95(117)71-44-20-5-21-45-71)132-103(92(90)138-102(124)78-58-34-12-35-59-78)139-86-82(65-127-94(116)70-42-18-4-19-43-70)133-104(140-105(108(109,110)111)113-79-60-36-13-37-61-79)91(137-101(123)77-56-32-11-33-57-77)89(86)136-100(122)76-54-30-10-31-55-76/h2-61,80-92,103-104H,62-66H2,1H3,(H,112,114)/b113-105+/t80-,81-,82?,83?,84-,85-,86+,87+,88?,89?,90?,91?,92?,103+,104-,107+/m1/s1
InChIKeyFQBMTHCEMSIDSR-RASXRLRLSA-N
XLogP15.40
TPSA386.14 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds35
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001935.88
LogP ≤ 515.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate?
The IUPAC name of benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate (CID 162404226) is benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate is CC(=O)N[C@H]1C([C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O[C@@](OC2C(OC(=O)c3ccccc3)[C@H](O[C@H]3C(COC(=O)c4ccccc4)O[C@H](O/C(=N/c4ccccc4)C(F)(F)F)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)OC(COC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)(C(=O)OCc2ccccc2)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate?
The InChIKey is FQBMTHCEMSIDSR-RASXRLRLSA-N. The full InChI is InChI=1S/C108H89F3N2O29/c1-67(114)112-84-80(130-96(118)72-46-22-6-23-47-72)62-107(106(125)129-63-68-38-14-2-15-39-68,141-88(84)85(134-98(120)74-50-26-8-27-51-74)81(131-97(119)73-48-24-7-25-49-73)64-126-93(115)69-40-16-3-17-41-69)142-90-87(135-99(121)75-52-28-9-29-53-75)83(66-128-95(117)71-44-20-5-21-45-71)132-103(92(90)138-102(124)78-58-34-12-35-59-78)139-86-82(65-127-94(116)70-42-18-4-19-43-70)133-104(140-105(108(109,110)111)113-79-60-36-13-37-61-79)91(137-101(123)77-56-32-11-33-57-77)89(86)136-100(122)76-54-30-10-31-55-76/h2-61,80-92,103-104H,62-66H2,1H3,(H,112,114)/b113-105+/t80-,81-,82?,83?,84-,85-,86+,87+,88?,89?,90?,91?,92?,103+,104-,107+/m1/s1.
What are the key properties of benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate?
benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate has a molecular weight of 1935.88 g/mol, XLogP of 15.40, 35 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R,5R)-5-acetamido-4-benzoyloxy-2-[(3S,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[(3S,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 162404226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).