[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate

C94H80O23Se — CID 101094053

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H]([Se]c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C94H80O23Se/c95-84(63-38-16-3-17-39-63)105-58-74-77(111-85(96)64-40-18-4-19-41-64)80(114-88(99)67-46-24-7-25-47-67)82(116-90(101)69-50-28-9-29-51-69)93(109-74)106-59-72-75(103-56-61-34-12-1-13-35-61)78(112-86(97)65-42-20-5-21-43-65)81(115-89(100)68-48-26-8-27-49-68)92(108-72)107-60-73-76(104-57-62-36-14-2-15-37-62)79(113-87(98)66-44-22-6-23-45-66)83(117-91(102)70-52-30-10-31-53-70)94(110-73)118-71-54-32-11-33-55-71/h1-55,72-83,92-94H,56-60H2/t72-,73-,74-,75-,76-,77-,78+,79+,80+,81-,82-,83-,92-,93-,94+/m1/s1
InChIKeyZQYSSJWWMQKDEF-YIATXLSASA-N
MW1656.61 g/mol
LogP12.83
Rot. Bonds31

About [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (PubChem CID 101094053) has the molecular formula C94H80O23Se and a molecular weight of 1656.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
PubChem CID101094053
Molecular FormulaC94H80O23Se
Molecular Weight1656.61 g/mol
Exact Mass1656.43
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H]([Se]c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C94H80O23Se/c95-84(63-38-16-3-17-39-63)105-58-74-77(111-85(96)64-40-18-4-19-41-64)80(114-88(99)67-46-24-7-25-47-67)82(116-90(101)69-50-28-9-29-51-69)93(109-74)106-59-72-75(103-56-61-34-12-1-13-35-61)78(112-86(97)65-42-20-5-21-43-65)81(115-89(100)68-48-26-8-27-49-68)92(108-72)107-60-73-76(104-57-62-36-14-2-15-37-62)79(113-87(98)66-44-22-6-23-45-66)83(117-91(102)70-52-30-10-31-53-70)94(110-73)118-71-54-32-11-33-55-71/h1-55,72-83,92-94H,56-60H2/t72-,73-,74-,75-,76-,77-,78+,79+,80+,81-,82-,83-,92-,93-,94+/m1/s1
InChIKeyZQYSSJWWMQKDEF-YIATXLSASA-N
XLogP12.83
TPSA275.01 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001656.61
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)selanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101163501
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 71713099
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate
CID 101154963
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate
CID 101216186
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 140517971
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (CID 101094053) is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H]([Se]c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?
The InChIKey is ZQYSSJWWMQKDEF-YIATXLSASA-N. The full InChI is InChI=1S/C94H80O23Se/c95-84(63-38-16-3-17-39-63)105-58-74-77(111-85(96)64-40-18-4-19-41-64)80(114-88(99)67-46-24-7-25-47-67)82(116-90(101)69-50-28-9-29-51-69)93(109-74)106-59-72-75(103-56-61-34-12-1-13-35-61)78(112-86(97)65-42-20-5-21-43-65)81(115-89(100)68-48-26-8-27-49-68)92(108-72)107-60-73-76(104-57-62-36-14-2-15-37-62)79(113-87(98)66-44-22-6-23-45-66)83(117-91(102)70-52-30-10-31-53-70)94(110-73)118-71-54-32-11-33-55-71/h1-55,72-83,92-94H,56-60H2/t72-,73-,74-,75-,76-,77-,78+,79+,80+,81-,82-,83-,92-,93-,94+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1656.61 g/mol, XLogP of 12.83, 31 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 101094053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).