[(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

C68H56O17Se — CID 101163501

IUPAC[(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
SMILESCc1ccc([Se][C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C68H56O17Se/c1-43-37-39-51(40-38-43)86-68-59(85-66(75)50-35-21-8-22-36-50)57(83-64(73)48-31-17-6-18-32-48)55(81-62(71)46-27-13-4-14-28-46)53(79-68)42-77-67-58(84-65(74)49-33-19-7-20-34-49)56(82-63(72)47-29-15-5-16-30-47)54(80-61(70)45-25-11-3-12-26-45)52(78-67)41-76-60(69)44-23-9-2-10-24-44/h2-40,52-59,67-68H,41-42H2,1H3/t52-,53-,54-,55-,56+,57+,58-,59-,67-,68+/m1/s1
InChIKeyRAYQPWCHUWOTPH-XCQINRQZSA-N
MW1224.14 g/mol
LogP9.00
Rot. Bonds20

About [(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

[(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 (PubChem CID 101163501) has the molecular formula C68H56O17Se and a molecular weight of 1224.14 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101163501
Molecular FormulaC68H56O17Se
Molecular Weight1224.14 g/mol
Exact Mass1224.27
IUPAC Name[(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
SMILESCc1ccc([Se][C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C68H56O17Se/c1-43-37-39-51(40-38-43)86-68-59(85-66(75)50-35-21-8-22-36-50)57(83-64(73)48-31-17-6-18-32-48)55(81-62(71)46-27-13-4-14-28-46)53(79-68)42-77-67-58(84-65(74)49-33-19-7-20-34-49)56(82-63(72)47-29-15-5-16-30-47)54(80-61(70)45-25-11-3-12-26-45)52(78-67)41-76-60(69)44-23-9-2-10-24-44/h2-40,52-59,67-68H,41-42H2,1H3/t52-,53-,54-,55-,56+,57+,58-,59-,67-,68+/m1/s1
InChIKeyRAYQPWCHUWOTPH-XCQINRQZSA-N
XLogP9.00
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.14
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)selanyloxan-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,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
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate
CID 101216186
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 126708393
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 101264141
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc([Se][C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(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?
The InChIKey is RAYQPWCHUWOTPH-XCQINRQZSA-N. The full InChI is InChI=1S/C68H56O17Se/c1-43-37-39-51(40-38-43)86-68-59(85-66(75)50-35-21-8-22-36-50)57(83-64(73)48-31-17-6-18-32-48)55(81-62(71)46-27-13-4-14-28-46)53(79-68)42-77-67-58(84-65(74)49-33-19-7-20-34-49)56(82-63(72)47-29-15-5-16-30-47)54(80-61(70)45-25-11-3-12-26-45)52(78-67)41-76-60(69)44-23-9-2-10-24-44/h2-40,52-59,67-68H,41-42H2,1H3/t52-,53-,54-,55-,56+,57+,58-,59-,67-,68+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1224.14 g/mol, XLogP of 9.00, 20 rotatable bonds, 0 hydrogen bond donors, and 17 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,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)selanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 101163501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).