[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C89H98O19S — CID 10820373

IUPAC[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](SC(C3CCCCC3)C3CCCCC3)[C@H](OC(=O)c3ccccc3)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H]2O)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C89H98O19S/c1-60(90)96-59-73-76(98-54-63-36-16-4-17-37-63)78(99-55-64-38-18-5-19-39-64)80(105-84(92)68-46-26-9-27-47-68)87(102-73)101-58-71-74(91)77(82(107-86(94)70-50-30-11-31-51-70)89(104-71)109-83(66-42-22-7-23-43-66)67-44-24-8-25-45-67)108-88-81(106-85(93)69-48-28-10-29-49-69)79(100-56-65-40-20-6-21-41-65)75(97-53-62-34-14-3-15-35-62)72(103-88)57-95-52-61-32-12-2-13-33-61/h2-6,9-21,26-41,46-51,66-67,71-83,87-89,91H,7-8,22-25,42-45,52-59H2,1H3/t71-,72-,73-,74-,75-,76-,77+,78+,79+,80-,81-,82-,87-,88+,89+/m1/s1
InChIKeyXQJNQHWJUAPNOO-VPCCIFLFSA-N
MW1503.81 g/mol
LogP14.98
Rot. Bonds33

About [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 10820373) has the molecular formula C89H98O19S and a molecular weight of 1503.81 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID10820373
Molecular FormulaC89H98O19S
Molecular Weight1503.81 g/mol
Exact Mass1502.64
IUPAC Name[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](SC(C3CCCCC3)C3CCCCC3)[C@H](OC(=O)c3ccccc3)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H]2O)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C89H98O19S/c1-60(90)96-59-73-76(98-54-63-36-16-4-17-37-63)78(99-55-64-38-18-5-19-39-64)80(105-84(92)68-46-26-9-27-47-68)87(102-73)101-58-71-74(91)77(82(107-86(94)70-50-30-11-31-51-70)89(104-71)109-83(66-42-22-7-23-43-66)67-44-24-8-25-45-67)108-88-81(106-85(93)69-48-28-10-29-49-69)79(100-56-65-40-20-6-21-41-65)75(97-53-62-34-14-3-15-35-62)72(103-88)57-95-52-61-32-12-2-13-33-61/h2-6,9-21,26-41,46-51,66-67,71-83,87-89,91H,7-8,22-25,42-45,52-59H2,1H3/t71-,72-,73-,74-,75-,76-,77+,78+,79+,80-,81-,82-,87-,88+,89+/m1/s1
InChIKeyXQJNQHWJUAPNOO-VPCCIFLFSA-N
XLogP14.98
TPSA217.73 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.81
LogP ≤ 514.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 10820373) is [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](SC(C3CCCCC3)C3CCCCC3)[C@H](OC(=O)c3ccccc3)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H]2O)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is XQJNQHWJUAPNOO-VPCCIFLFSA-N. The full InChI is InChI=1S/C89H98O19S/c1-60(90)96-59-73-76(98-54-63-36-16-4-17-37-63)78(99-55-64-38-18-5-19-39-64)80(105-84(92)68-46-26-9-27-47-68)87(102-73)101-58-71-74(91)77(82(107-86(94)70-50-30-11-31-51-70)89(104-71)109-83(66-42-22-7-23-43-66)67-44-24-8-25-45-67)108-88-81(106-85(93)69-48-28-10-29-49-69)79(100-56-65-40-20-6-21-41-65)75(97-53-62-34-14-3-15-35-62)72(103-88)57-95-52-61-32-12-2-13-33-61/h2-6,9-21,26-41,46-51,66-67,71-83,87-89,91H,7-8,22-25,42-45,52-59H2,1H3/t71-,72-,73-,74-,75-,76-,77+,78+,79+,80-,81-,82-,87-,88+,89+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 1503.81 g/mol, XLogP of 14.98, 33 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 10820373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).