[(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate

C59H64O13S — CID 102415917

IUPAC[(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OCc3ccccc3)[C@H]2O[C@H](CSc2ccccc2)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C59H64O13S/c1-41(60)64-39-50-52(68-42(2)61)55(66-36-45-26-14-6-15-27-45)57(69-51(47-30-18-8-19-31-47)40-73-48-32-20-9-21-33-48)59(71-50)72-53-49(38-63-34-43-22-10-4-11-23-43)70-58(62-3)56(67-37-46-28-16-7-17-29-46)54(53)65-35-44-24-12-5-13-25-44/h4-33,49-59H,34-40H2,1-3H3/t49-,50-,51-,52-,53-,54+,55+,56-,57-,58+,59-/m1/s1
InChIKeyRSBNKTOOGPVBFJ-YOIPSLCRSA-N
MW1013.22 g/mol
LogP9.85
Rot. Bonds25

About [(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate (PubChem CID 102415917) has the molecular formula C59H64O13S and a molecular weight of 1013.22 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate
PubChem CID102415917
Molecular FormulaC59H64O13S
Molecular Weight1013.22 g/mol
Exact Mass1012.41
IUPAC Name[(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OCc3ccccc3)[C@H]2O[C@H](CSc2ccccc2)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C59H64O13S/c1-41(60)64-39-50-52(68-42(2)61)55(66-36-45-26-14-6-15-27-45)57(69-51(47-30-18-8-19-31-47)40-73-48-32-20-9-21-33-48)59(71-50)72-53-49(38-63-34-43-22-10-4-11-23-43)70-58(62-3)56(67-37-46-28-16-7-17-29-46)54(53)65-35-44-24-12-5-13-25-44/h4-33,49-59H,34-40H2,1-3H3/t49-,50-,51-,52-,53-,54+,55+,56-,57-,58+,59-/m1/s1
InChIKeyRSBNKTOOGPVBFJ-YOIPSLCRSA-N
XLogP9.85
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.22
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze [(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate
CID 102415923
[(2R,3R,4S,5S,6S)-6-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 100984999
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11858571
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858
[3,4-diacetyloxy-6-[2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162995087
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10908829
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 11679738
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-[(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10908501
[(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 90079092
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-3,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101470707
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate (CID 102415917) is [(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OCc3ccccc3)[C@H]2O[C@H](CSc2ccccc2)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate?
The InChIKey is RSBNKTOOGPVBFJ-YOIPSLCRSA-N. The full InChI is InChI=1S/C59H64O13S/c1-41(60)64-39-50-52(68-42(2)61)55(66-36-45-26-14-6-15-27-45)57(69-51(47-30-18-8-19-31-47)40-73-48-32-20-9-21-33-48)59(71-50)72-53-49(38-63-34-43-22-10-4-11-23-43)70-58(62-3)56(67-37-46-28-16-7-17-29-46)54(53)65-35-44-24-12-5-13-25-44/h4-33,49-59H,34-40H2,1-3H3/t49-,50-,51-,52-,53-,54+,55+,56-,57-,58+,59-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate has a molecular weight of 1013.22 g/mol, XLogP of 9.85, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102415917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).