[(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate

C85H91NO16S — CID 58676493

IUPAC[(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)O[C@H]1C(C)OC(OC2C(OCc3ccccc3)C(O[C@H]3C(COCc4ccccc4)O[C@@H](Sc4ccccc4)C(OCc4ccccc4)[C@H]3OCc3ccccc3)OC(COCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C85H91NO16S/c1-60-74(100-73(88)49-48-72(87)86-2)77(92-53-64-36-18-6-19-37-64)80(94-55-66-40-22-8-23-41-66)83(97-60)102-79-75(91-52-63-34-16-5-17-35-63)70(58-89-50-61-30-12-3-13-31-61)98-84(81(79)95-56-67-42-24-9-25-43-67)101-76-71(59-90-51-62-32-14-4-15-33-62)99-85(103-69-46-28-11-29-47-69)82(96-57-68-44-26-10-27-45-68)78(76)93-54-65-38-20-7-21-39-65/h3-47,60,70-71,74-85H,48-59H2,1-2H3,(H,86,87)/t60?,70?,71?,74-,75-,76-,77+,78-,79?,80?,81?,82?,83?,84?,85-/m0/s1
InChIKeyQAKRSPZQXCFPGS-XMXCMMOGSA-N
MW1414.72 g/mol
LogP14.13
Rot. Bonds36

About [(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate

[(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 58676493) has the molecular formula C85H91NO16S and a molecular weight of 1414.72 g/mol. Its IUPAC name is [(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID58676493
Molecular FormulaC85H91NO16S
Molecular Weight1414.72 g/mol
Exact Mass1413.61
IUPAC Name[(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)O[C@H]1C(C)OC(OC2C(OCc3ccccc3)C(O[C@H]3C(COCc4ccccc4)O[C@@H](Sc4ccccc4)C(OCc4ccccc4)[C@H]3OCc3ccccc3)OC(COCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C85H91NO16S/c1-60-74(100-73(88)49-48-72(87)86-2)77(92-53-64-36-18-6-19-37-64)80(94-55-66-40-22-8-23-41-66)83(97-60)102-79-75(91-52-63-34-16-5-17-35-63)70(58-89-50-61-30-12-3-13-31-61)98-84(81(79)95-56-67-42-24-9-25-43-67)101-76-71(59-90-51-62-32-14-4-15-33-62)99-85(103-69-46-28-11-29-47-69)82(96-57-68-44-26-10-27-45-68)78(76)93-54-65-38-20-7-21-39-65/h3-47,60,70-71,74-85H,48-59H2,1-2H3,(H,86,87)/t60?,70?,71?,74-,75-,76-,77+,78-,79?,80?,81?,82?,83?,84?,85-/m0/s1
InChIKeyQAKRSPZQXCFPGS-XMXCMMOGSA-N
XLogP14.13
TPSA175.39 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.72
LogP ≤ 514.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze [(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4R)-6-[[(2R,3R)-6-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58676508
[(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58676468
CID 160511045
CID 160511045
[(3S,4R)-2-methyl-6-[[(2R,3R)-6-[(3S,4S)-6-octoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58676505
[(2S,4S,5R)-2-[[(3R,4S,6R)-4-[(2R,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 91181006
[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-4-yl]oxy-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 91542967
[(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
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
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,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate
CID 101078949

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate (CID 58676493) is [(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate is CNC(=O)CCC(=O)O[C@H]1C(C)OC(OC2C(OCc3ccccc3)C(O[C@H]3C(COCc4ccccc4)O[C@@H](Sc4ccccc4)C(OCc4ccccc4)[C@H]3OCc3ccccc3)OC(COCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is QAKRSPZQXCFPGS-XMXCMMOGSA-N. The full InChI is InChI=1S/C85H91NO16S/c1-60-74(100-73(88)49-48-72(87)86-2)77(92-53-64-36-18-6-19-37-64)80(94-55-66-40-22-8-23-41-66)83(97-60)102-79-75(91-52-63-34-16-5-17-35-63)70(58-89-50-61-30-12-3-13-31-61)98-84(81(79)95-56-67-42-24-9-25-43-67)101-76-71(59-90-51-62-32-14-4-15-33-62)99-85(103-69-46-28-11-29-47-69)82(96-57-68-44-26-10-27-45-68)78(76)93-54-65-38-20-7-21-39-65/h3-47,60,70-71,74-85H,48-59H2,1-2H3,(H,86,87)/t60?,70?,71?,74-,75-,76-,77+,78-,79?,80?,81?,82?,83?,84?,85-/m0/s1.
What are the key properties of [(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate?
[(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 1414.72 g/mol, XLogP of 14.13, 36 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-[(4S,5S)-2-[(3S,4S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 58676493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).