[(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate

C75H65O28S- — CID 23248151

IUPAC[(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](O[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](COC(=O)c4ccccc4)O[C@@H](Oc4ccc(OC)cc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C75H66O28S/c1-88-51-38-40-52(41-39-51)92-73-63(99-70(82)49-34-20-8-21-35-49)58(56(95-66(78)45-26-12-4-13-27-45)54(94-73)42-90-65(77)44-24-10-3-11-25-44)102-74-62(98-69(81)48-32-18-7-19-33-48)57(55(76)53(93-74)43-91-104(85,86)87)101-75-64(100-71(83)50-36-22-9-23-37-50)60(97-68(80)47-30-16-6-17-31-47)59(61(103-75)72(84)89-2)96-67(79)46-28-14-5-15-29-46/h3-41,53-64,73-76H,42-43H2,1-2H3,(H,85,86,87)/p-1/t53-,54-,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,73-,74+,75-/m1/s1
InChIKeyALSOKSXRCYVNQH-XFKRDEPZSA-M
MW1446.38 g/mol
LogP7.24
Rot. Bonds26

About [(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate

[(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate (PubChem CID 23248151) has the molecular formula C75H65O28S- and a molecular weight of 1446.38 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate
PubChem CID23248151
Molecular FormulaC75H65O28S-
Molecular Weight1446.38 g/mol
Exact Mass1445.34
IUPAC Name[(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](O[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](COC(=O)c4ccccc4)O[C@@H](Oc4ccc(OC)cc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C75H66O28S/c1-88-51-38-40-52(41-39-51)92-73-63(99-70(82)49-34-20-8-21-35-49)58(56(95-66(78)45-26-12-4-13-27-45)54(94-73)42-90-65(77)44-24-10-3-11-25-44)102-74-62(98-69(81)48-32-18-7-19-33-48)57(55(76)53(93-74)43-91-104(85,86)87)101-75-64(100-71(83)50-36-22-9-23-37-50)60(97-68(80)47-30-16-6-17-31-47)59(61(103-75)72(84)89-2)96-67(79)46-28-14-5-15-29-46/h3-41,53-64,73-76H,42-43H2,1-2H3,(H,85,86,87)/p-1/t53-,54-,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,73-,74+,75-/m1/s1
InChIKeyALSOKSXRCYVNQH-XFKRDEPZSA-M
XLogP7.24
TPSA361.67 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001446.38
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate
CID 23248157
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-(4-methoxyphenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 101239848
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 11296334
[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 177402689
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 171123290
methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
CID 100973873
methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 46837524
[(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate
CID 11973033
[(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
[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71307226
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 101078535
[(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 102167673

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate (CID 23248151) is [(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate is COC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](O[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](COC(=O)c4ccccc4)O[C@@H](Oc4ccc(OC)cc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate?
The InChIKey is ALSOKSXRCYVNQH-XFKRDEPZSA-M. The full InChI is InChI=1S/C75H66O28S/c1-88-51-38-40-52(41-39-51)92-73-63(99-70(82)49-34-20-8-21-35-49)58(56(95-66(78)45-26-12-4-13-27-45)54(94-73)42-90-65(77)44-24-10-3-11-25-44)102-74-62(98-69(81)48-32-18-7-19-33-48)57(55(76)53(93-74)43-91-104(85,86)87)101-75-64(100-71(83)50-36-22-9-23-37-50)60(97-68(80)47-30-16-6-17-31-47)59(61(103-75)72(84)89-2)96-67(79)46-28-14-5-15-29-46/h3-41,53-64,73-76H,42-43H2,1-2H3,(H,85,86,87)/p-1/t53-,54-,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,73-,74+,75-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate?
[(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate has a molecular weight of 1446.38 g/mol, XLogP of 7.24, 26 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 23248151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).