[(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

C78H84O16S — CID 91542967

IUPAC[(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
SMILESCC(=O)OC1[C@@H](O[C@@H]2C(OCc3ccccc3)[C@@H](Sc3ccccc3)OC(CO[C@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OC(C)=O)[C@@H]2OCc2ccccc2)OC(COCc2ccccc2)[C@@H](C)[C@@H]1OCc1ccccc1
InChIInChI=1S/C78H84O16S/c1-54-65(51-81-44-57-28-12-4-13-29-57)91-77(73(89-55(2)79)68(54)83-46-59-32-16-6-17-33-59)94-72-70(85-48-61-36-20-8-21-37-61)67(93-78(95-64-42-26-11-27-43-64)75(72)87-50-63-40-24-10-25-41-63)53-88-76-74(90-56(3)80)71(86-49-62-38-22-9-23-39-62)69(84-47-60-34-18-7-19-35-60)66(92-76)52-82-45-58-30-14-5-15-31-58/h4-43,54,65-78H,44-53H2,1-3H3/t54-,65?,66?,67?,68+,69-,70+,71+,72+,73?,74?,75?,76+,77-,78-/m1/s1
InChIKeyFRXXAYYWMGONLP-XEJGYGBJSA-N
MW1309.58 g/mol
LogP13.22
Rot. Bonds32

About [(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

[(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 (PubChem CID 91542967) has the molecular formula C78H84O16S and a molecular weight of 1309.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91542967
Molecular FormulaC78H84O16S
Molecular Weight1309.58 g/mol
Exact Mass1308.55
IUPAC Name[(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
SMILESCC(=O)OC1[C@@H](O[C@@H]2C(OCc3ccccc3)[C@@H](Sc3ccccc3)OC(CO[C@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OC(C)=O)[C@@H]2OCc2ccccc2)OC(COCc2ccccc2)[C@@H](C)[C@@H]1OCc1ccccc1
InChIInChI=1S/C78H84O16S/c1-54-65(51-81-44-57-28-12-4-13-29-57)91-77(73(89-55(2)79)68(54)83-46-59-32-16-6-17-33-59)94-72-70(85-48-61-36-20-8-21-37-61)67(93-78(95-64-42-26-11-27-43-64)75(72)87-50-63-40-24-10-25-41-63)53-88-76-74(90-56(3)80)71(86-49-62-38-22-9-23-39-62)69(84-47-60-34-18-7-19-35-60)66(92-76)52-82-45-58-30-14-5-15-31-58/h4-43,54,65-78H,44-53H2,1-3H3/t54-,65?,66?,67?,68+,69-,70+,71+,72+,73?,74?,75?,76+,77-,78-/m1/s1
InChIKeyFRXXAYYWMGONLP-XEJGYGBJSA-N
XLogP13.22
TPSA163.36 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.58
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(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,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 146031449
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(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,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 89316456
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-acetyloxy-6-[[(2R,3R,4S,5S,6R)-5-acetyloxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 102225729
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
[(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
[(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,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1[C@@H](O[C@@H]2C(OCc3ccccc3)[C@@H](Sc3ccccc3)OC(CO[C@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OC(C)=O)[C@@H]2OCc2ccccc2)OC(COCc2ccccc2)[C@@H](C)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is FRXXAYYWMGONLP-XEJGYGBJSA-N. The full InChI is InChI=1S/C78H84O16S/c1-54-65(51-81-44-57-28-12-4-13-29-57)91-77(73(89-55(2)79)68(54)83-46-59-32-16-6-17-33-59)94-72-70(85-48-61-36-20-8-21-37-61)67(93-78(95-64-42-26-11-27-43-64)75(72)87-50-63-40-24-10-25-41-63)53-88-76-74(90-56(3)80)71(86-49-62-38-22-9-23-39-62)69(84-47-60-34-18-7-19-35-60)66(92-76)52-82-45-58-30-14-5-15-31-58/h4-43,54,65-78H,44-53H2,1-3H3/t54-,65?,66?,67?,68+,69-,70+,71+,72+,73?,74?,75?,76+,77-,78-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1309.58 g/mol, XLogP of 13.22, 32 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91542967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).