[(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol

C65H69N3O11S — CID 59051674

IUPAC[(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCO[C@H]1O[C@H](CO)[C@@H](OCc2cccc(Cn3cc(CO[C@@H]4[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](COCc5ccccc5)O[C@H]4Sc4ccccc4)nn3)c2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C65H69N3O11S/c1-70-64-62(76-43-51-29-16-6-17-30-51)60(74-41-49-25-12-4-13-26-49)58(56(38-69)78-64)73-44-53-32-20-31-52(35-53)36-68-37-54(66-67-68)45-77-63-61(75-42-50-27-14-5-15-28-50)59(72-40-48-23-10-3-11-24-48)57(46-71-39-47-21-8-2-9-22-47)79-65(63)80-55-33-18-7-19-34-55/h2-35,37,56-65,69H,36,38-46H2,1H3/t56-,57-,58-,59-,60+,61+,62-,63-,64+,65+/m1/s1
InChIKeyIOWVAQARQBZIPJ-RUQOLQDKSA-N
MW1100.34 g/mol
LogP10.54
Rot. Bonds28

About [(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol

[(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 59051674) has the molecular formula C65H69N3O11S and a molecular weight of 1100.34 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
PubChem CID59051674
Molecular FormulaC65H69N3O11S
Molecular Weight1100.34 g/mol
Exact Mass1099.47
IUPAC Name[(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCO[C@H]1O[C@H](CO)[C@@H](OCc2cccc(Cn3cc(CO[C@@H]4[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](COCc5ccccc5)O[C@H]4Sc4ccccc4)nn3)c2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C65H69N3O11S/c1-70-64-62(76-43-51-29-16-6-17-30-51)60(74-41-49-25-12-4-13-26-49)58(56(38-69)78-64)73-44-53-32-20-31-52(35-53)36-68-37-54(66-67-68)45-77-63-61(75-42-50-27-14-5-15-28-50)59(72-40-48-23-10-3-11-24-48)57(46-71-39-47-21-8-2-9-22-47)79-65(63)80-55-33-18-7-19-34-55/h2-35,37,56-65,69H,36,38-46H2,1H3/t56-,57-,58-,59-,60+,61+,62-,63-,64+,65+/m1/s1
InChIKeyIOWVAQARQBZIPJ-RUQOLQDKSA-N
XLogP10.54
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.34
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze [(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 177424295
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 10725041
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
(3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate
CID 164617192
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
[(3R,6S)-6-[[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 163470543
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of [(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol (CID 59051674) is [(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol is CO[C@H]1O[C@H](CO)[C@@H](OCc2cccc(Cn3cc(CO[C@@H]4[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](COCc5ccccc5)O[C@H]4Sc4ccccc4)nn3)c2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is IOWVAQARQBZIPJ-RUQOLQDKSA-N. The full InChI is InChI=1S/C65H69N3O11S/c1-70-64-62(76-43-51-29-16-6-17-30-51)60(74-41-49-25-12-4-13-26-49)58(56(38-69)78-64)73-44-53-32-20-31-52(35-53)36-68-37-54(66-67-68)45-77-63-61(75-42-50-27-14-5-15-28-50)59(72-40-48-23-10-3-11-24-48)57(46-71-39-47-21-8-2-9-22-47)79-65(63)80-55-33-18-7-19-34-55/h2-35,37,56-65,69H,36,38-46H2,1H3/t56-,57-,58-,59-,60+,61+,62-,63-,64+,65+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
[(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 1100.34 g/mol, XLogP of 10.54, 28 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3-[[3-[[4-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 59051674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).