[(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate

C111H93F3N2O31 — CID 162404222

IUPAC[(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
SMILESCC(=O)NC1C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O[C@@H]1OC1C(O[C@@H]2OC(C)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@H](O[C@@H]2C(COC(=O)c3ccccc3)O[C@H](O/C(=N/c3ccccc3)C(F)(F)F)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)OC(COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C111H93F3N2O31/c1-66-84(136-98(121)71-45-21-6-22-46-71)89(140-102(125)75-53-29-10-30-54-75)92(142-104(127)77-57-33-12-34-58-77)107(132-66)146-94-91(145-106-83(115-67(2)117)88(139-101(124)74-51-27-9-28-52-74)85(137-99(122)72-47-23-7-24-48-72)80(133-106)63-129-95(118)68-39-15-3-16-40-68)86(138-100(123)73-49-25-8-26-50-73)81(64-130-96(119)69-41-17-4-18-42-69)134-108(94)144-87-82(65-131-97(120)70-43-19-5-20-44-70)135-109(147-110(111(112,113)114)116-79-61-37-14-38-62-79)93(143-105(128)78-59-35-13-36-60-78)90(87)141-103(126)76-55-31-11-32-56-76/h3-62,66,80-94,106-109H,63-65H2,1-2H3,(H,115,117)/b116-110+/t66?,80?,81?,82?,83?,84-,85+,86+,87-,88?,89?,90?,91?,92?,93?,94?,106-,107+,108+,109-/m1/s1
InChIKeyRDPWHHSURWLQTN-ZUOZVWCFSA-N
MW2007.94 g/mol
LogP15.25
Rot. Bonds34

About [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate

[(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate (PubChem CID 162404222) has the molecular formula C111H93F3N2O31 and a molecular weight of 2007.94 g/mol. Its IUPAC name is [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
PubChem CID162404222
Molecular FormulaC111H93F3N2O31
Molecular Weight2007.94 g/mol
Exact Mass2006.57
IUPAC Name[(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
SMILESCC(=O)NC1C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O[C@@H]1OC1C(O[C@@H]2OC(C)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@H](O[C@@H]2C(COC(=O)c3ccccc3)O[C@H](O/C(=N/c3ccccc3)C(F)(F)F)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)OC(COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C111H93F3N2O31/c1-66-84(136-98(121)71-45-21-6-22-46-71)89(140-102(125)75-53-29-10-30-54-75)92(142-104(127)77-57-33-12-34-58-77)107(132-66)146-94-91(145-106-83(115-67(2)117)88(139-101(124)74-51-27-9-28-52-74)85(137-99(122)72-47-23-7-24-48-72)80(133-106)63-129-95(118)68-39-15-3-16-40-68)86(138-100(123)73-49-25-8-26-50-73)81(64-130-96(119)69-41-17-4-18-42-69)134-108(94)144-87-82(65-131-97(120)70-43-19-5-20-44-70)135-109(147-110(111(112,113)114)116-79-61-37-14-38-62-79)93(143-105(128)78-59-35-13-36-60-78)90(87)141-103(126)76-55-31-11-32-56-76/h3-62,66,80-94,106-109H,63-65H2,1-2H3,(H,115,117)/b116-110+/t66?,80?,81?,82?,83?,84-,85+,86+,87-,88?,89?,90?,91?,92?,93?,94?,106-,107+,108+,109-/m1/s1
InChIKeyRDPWHHSURWLQTN-ZUOZVWCFSA-N
XLogP15.25
TPSA404.60 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002007.94
LogP ≤ 515.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

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 [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate (CID 162404222) is [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate is CC(=O)NC1C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O[C@@H]1OC1C(O[C@@H]2OC(C)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@H](O[C@@H]2C(COC(=O)c3ccccc3)O[C@H](O/C(=N/c3ccccc3)C(F)(F)F)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)OC(COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is RDPWHHSURWLQTN-ZUOZVWCFSA-N. The full InChI is InChI=1S/C111H93F3N2O31/c1-66-84(136-98(121)71-45-21-6-22-46-71)89(140-102(125)75-53-29-10-30-54-75)92(142-104(127)77-57-33-12-34-58-77)107(132-66)146-94-91(145-106-83(115-67(2)117)88(139-101(124)74-51-27-9-28-52-74)85(137-99(122)72-47-23-7-24-48-72)80(133-106)63-129-95(118)68-39-15-3-16-40-68)86(138-100(123)73-49-25-8-26-50-73)81(64-130-96(119)69-41-17-4-18-42-69)134-108(94)144-87-82(65-131-97(120)70-43-19-5-20-44-70)135-109(147-110(111(112,113)114)116-79-61-37-14-38-62-79)93(143-105(128)78-59-35-13-36-60-78)90(87)141-103(126)76-55-31-11-32-56-76/h3-62,66,80-94,106-109H,63-65H2,1-2H3,(H,115,117)/b116-110+/t66?,80?,81?,82?,83?,84-,85+,86+,87-,88?,89?,90?,91?,92?,93?,94?,106-,107+,108+,109-/m1/s1.
What are the key properties of [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate?
[(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 2007.94 g/mol, XLogP of 15.25, 34 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 162404222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).