[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate

C82H66Cl3NO24 — CID 101257399

IUPAC[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C82H66Cl3NO24/c83-82(84,85)81(86)110-80-68(107-77(95)57-44-26-9-27-45-57)65(109-79-67(106-76(94)56-42-24-8-25-43-56)64(104-74(92)54-38-20-6-21-39-54)61(102-72(90)52-34-16-4-17-35-52)58(99-79)46-96-69(87)49-28-10-1-11-29-49)62(59(101-80)47-97-70(88)50-30-12-2-13-31-50)108-78-66(105-75(93)55-40-22-7-23-41-55)63(103-73(91)53-36-18-5-19-37-53)60(100-78)48-98-71(89)51-32-14-3-15-33-51/h1-45,58-68,78-80,86H,46-48H2/b86-81+/t58-,59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,78-,79-,80-/m1/s1
InChIKeyPEFAWIKWEMKSBO-NJXLEOHLSA-N
MW1555.77 g/mol
LogP12.22
Rot. Bonds26

About [(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate (PubChem CID 101257399) has the molecular formula C82H66Cl3NO24 and a molecular weight of 1555.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
PubChem CID101257399
Molecular FormulaC82H66Cl3NO24
Molecular Weight1555.77 g/mol
Exact Mass1553.30
IUPAC Name[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C82H66Cl3NO24/c83-82(84,85)81(86)110-80-68(107-77(95)57-44-26-9-27-45-57)65(109-79-67(106-76(94)56-42-24-8-25-43-56)64(104-74(92)54-38-20-6-21-39-54)61(102-72(90)52-34-16-4-17-35-52)58(99-79)46-96-69(87)49-28-10-1-11-29-49)62(59(101-80)47-97-70(88)50-30-12-2-13-31-50)108-78-66(105-75(93)55-40-22-7-23-41-55)63(103-73(91)53-36-18-5-19-37-53)60(100-78)48-98-71(89)51-32-14-3-15-33-51/h1-45,58-68,78-80,86H,46-48H2/b86-81+/t58-,59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,78-,79-,80-/m1/s1
InChIKeyPEFAWIKWEMKSBO-NJXLEOHLSA-N
XLogP12.22
TPSA315.93 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.77
LogP ≤ 512.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 102375652
[(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate
CID 70136541
[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 122396033
[(2R,3R,4S,5R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11411324
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
CID 46192137
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 11331964
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
CID 102012618
[3,4-dibenzoyloxy-6-[[(3R)-3,5-diacetyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-methyloxan-2-yl]methyl benzoate;[3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-3,5-diacetyloxy-4-[5-acetyloxy-6-(acetyloxymethyl)-3-benzoyloxy-4-hydroxyoxan-2-yl]oxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 91580371
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate (CID 101257399) is [(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate is [H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
The InChIKey is PEFAWIKWEMKSBO-NJXLEOHLSA-N. The full InChI is InChI=1S/C82H66Cl3NO24/c83-82(84,85)81(86)110-80-68(107-77(95)57-44-26-9-27-45-57)65(109-79-67(106-76(94)56-42-24-8-25-43-56)64(104-74(92)54-38-20-6-21-39-54)61(102-72(90)52-34-16-4-17-35-52)58(99-79)46-96-69(87)49-28-10-1-11-29-49)62(59(101-80)47-97-70(88)50-30-12-2-13-31-50)108-78-66(105-75(93)55-40-22-7-23-41-55)63(103-73(91)53-36-18-5-19-37-53)60(100-78)48-98-71(89)51-32-14-3-15-33-51/h1-45,58-68,78-80,86H,46-48H2/b86-81+/t58-,59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,78-,79-,80-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate has a molecular weight of 1555.77 g/mol, XLogP of 12.22, 26 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 101257399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).