[(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

C73H80O18S — CID 102225729

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](Sc4ccc(C)cc4)[C@@H](OC(C)=O)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C73H80O18S/c1-48-35-37-58(38-36-48)92-73-70(88-51(4)77)67(83-45-57-33-21-10-22-34-57)64(80-42-54-27-15-7-16-28-54)61(91-73)47-85-72-69(87-50(3)76)66(82-44-56-31-19-9-20-32-56)63(79-41-53-25-13-6-14-26-53)60(90-72)46-84-71-68(86-49(2)75)65(81-43-55-29-17-8-18-30-55)62(59(39-74)89-71)78-40-52-23-11-5-12-24-52/h5-38,59-74H,39-47H2,1-4H3/t59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73-/m1/s1
InChIKeyZFHZHTSQOISSNY-XURXEYKTSA-N
MW1277.49 g/mol
LogP10.59
Rot. Bonds30

About [(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

[(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 (PubChem CID 102225729) has the molecular formula C73H80O18S and a molecular weight of 1277.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102225729
Molecular FormulaC73H80O18S
Molecular Weight1277.49 g/mol
Exact Mass1276.51
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](Sc4ccc(C)cc4)[C@@H](OC(C)=O)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C73H80O18S/c1-48-35-37-58(38-36-48)92-73-70(88-51(4)77)67(83-45-57-33-21-10-22-34-57)64(80-42-54-27-15-7-16-28-54)61(91-73)47-85-72-69(87-50(3)76)66(82-44-56-31-19-9-20-32-56)63(79-41-53-25-13-6-14-26-53)60(90-72)46-84-71-68(86-49(2)75)65(81-43-55-29-17-8-18-30-55)62(59(39-74)89-71)78-40-52-23-11-5-12-24-52/h5-38,59-74H,39-47H2,1-4H3/t59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73-/m1/s1
InChIKeyZFHZHTSQOISSNY-XURXEYKTSA-N
XLogP10.59
TPSA200.66 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.49
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 73293695
[(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,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 73293533
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
[(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,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 52921126
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 102507443

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](Sc4ccc(C)cc4)[C@@H](OC(C)=O)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is ZFHZHTSQOISSNY-XURXEYKTSA-N. The full InChI is InChI=1S/C73H80O18S/c1-48-35-37-58(38-36-48)92-73-70(88-51(4)77)67(83-45-57-33-21-10-22-34-57)64(80-42-54-27-15-7-16-28-54)61(91-73)47-85-72-69(87-50(3)76)66(82-44-56-31-19-9-20-32-56)63(79-41-53-25-13-6-14-26-53)60(90-72)46-84-71-68(86-49(2)75)65(81-43-55-29-17-8-18-30-55)62(59(39-74)89-71)78-40-52-23-11-5-12-24-52/h5-38,59-74H,39-47H2,1-4H3/t59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1277.49 g/mol, XLogP of 10.59, 30 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102225729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).