[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate

C72H78O31 — CID 86597177

IUPAC[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](OCc6ccccc6)[C@@H]5OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C72H78O31/c73-31-43-48(78)53(83)58(95-63(84)38-21-9-2-10-22-38)69(91-43)100-55-50(80)45(33-75)93-71(60(55)97-65(86)40-25-13-4-14-26-40)102-57-52(82)47(35-77)94-72(62(57)99-67(88)42-29-17-6-18-30-42)103-56-51(81)46(34-76)92-70(61(56)98-66(87)41-27-15-5-16-28-41)101-54-49(79)44(32-74)90-68(89-36-37-19-7-1-8-20-37)59(54)96-64(85)39-23-11-3-12-24-39/h1-30,43-62,68-83H,31-36H2/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,68-,69+,70+,71+,72+/m1/s1
InChIKeyDEWGYFMZYRHOAL-BMKYXERBSA-N
MW1439.38 g/mol
LogP-0.38
Rot. Bonds26

About [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate

[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 86597177) has the molecular formula C72H78O31 and a molecular weight of 1439.38 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
PubChem CID86597177
Molecular FormulaC72H78O31
Molecular Weight1439.38 g/mol
Exact Mass1438.45
IUPAC Name[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](OCc6ccccc6)[C@@H]5OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C72H78O31/c73-31-43-48(78)53(83)58(95-63(84)38-21-9-2-10-22-38)69(91-43)100-55-50(80)45(33-75)93-71(60(55)97-65(86)40-25-13-4-14-26-40)102-57-52(82)47(35-77)94-72(62(57)99-67(88)42-29-17-6-18-30-42)103-56-51(81)46(34-76)92-70(61(56)98-66(87)41-27-15-5-16-28-41)101-54-49(79)44(32-74)90-68(89-36-37-19-7-1-8-20-37)59(54)96-64(85)39-23-11-3-12-24-39/h1-30,43-62,68-83H,31-36H2/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,68-,69+,70+,71+,72+/m1/s1
InChIKeyDEWGYFMZYRHOAL-BMKYXERBSA-N
XLogP-0.38
TPSA446.33 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds26
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001439.38
LogP ≤ 5-0.38
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 99694818
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101071812
[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 101051897
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
CID 5063703
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(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
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 46783493
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 74378451
(2R,3S,4S,5S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 162899851

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate (CID 86597177) is [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate is O=C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](OCc6ccccc6)[C@@H]5OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?
The InChIKey is DEWGYFMZYRHOAL-BMKYXERBSA-N. The full InChI is InChI=1S/C72H78O31/c73-31-43-48(78)53(83)58(95-63(84)38-21-9-2-10-22-38)69(91-43)100-55-50(80)45(33-75)93-71(60(55)97-65(86)40-25-13-4-14-26-40)102-57-52(82)47(35-77)94-72(62(57)99-67(88)42-29-17-6-18-30-42)103-56-51(81)46(34-76)92-70(61(56)98-66(87)41-27-15-5-16-28-41)101-54-49(79)44(32-74)90-68(89-36-37-19-7-1-8-20-37)59(54)96-64(85)39-23-11-3-12-24-39/h1-30,43-62,68-83H,31-36H2/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,68-,69+,70+,71+,72+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 1439.38 g/mol, XLogP of -0.38, 26 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 86597177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).