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

C60H70O12S — CID 10677517

IUPAC[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](O)[C@@H](CO)O[C@H]1SC(C1CCCCC1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C60H70O12S/c61-36-48-50(62)52(55(71-58(64)47-34-20-7-21-35-47)60(69-48)73-56(44-28-14-4-15-29-44)45-30-16-5-17-31-45)72-59-54(70-57(63)46-32-18-6-19-33-46)53(67-39-43-26-12-3-13-27-43)51(66-38-42-24-10-2-11-25-42)49(68-59)40-65-37-41-22-8-1-9-23-41/h1-3,6-13,18-27,32-35,44-45,48-56,59-62H,4-5,14-17,28-31,36-40H2/t48-,49-,50-,51-,52+,53+,54-,55-,59+,60+/m1/s1
InChIKeyUAKSCVIGGXNKBY-SLFXCANZSA-N
MW1015.28 g/mol
LogP10.28
Rot. Bonds21

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

[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 10677517) has the molecular formula C60H70O12S and a molecular weight of 1015.28 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID10677517
Molecular FormulaC60H70O12S
Molecular Weight1015.28 g/mol
Exact Mass1014.46
IUPAC Name[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](O)[C@@H](CO)O[C@H]1SC(C1CCCCC1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C60H70O12S/c61-36-48-50(62)52(55(71-58(64)47-34-20-7-21-35-47)60(69-48)73-56(44-28-14-4-15-29-44)45-30-16-5-17-31-45)72-59-54(70-57(63)46-32-18-6-19-33-46)53(67-39-43-26-12-3-13-27-43)51(66-38-42-24-10-2-11-25-42)49(68-59)40-65-37-41-22-8-1-9-23-41/h1-3,6-13,18-27,32-35,44-45,48-56,59-62H,4-5,14-17,28-31,36-40H2/t48-,49-,50-,51-,52+,53+,54-,55-,59+,60+/m1/s1
InChIKeyUAKSCVIGGXNKBY-SLFXCANZSA-N
XLogP10.28
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.28
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-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-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 10677517) is [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-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-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is O=C(O[C@@H]1[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](O)[C@@H](CO)O[C@H]1SC(C1CCCCC1)C1CCCCC1)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is UAKSCVIGGXNKBY-SLFXCANZSA-N. The full InChI is InChI=1S/C60H70O12S/c61-36-48-50(62)52(55(71-58(64)47-34-20-7-21-35-47)60(69-48)73-56(44-28-14-4-15-29-44)45-30-16-5-17-31-45)72-59-54(70-57(63)46-32-18-6-19-33-46)53(67-39-43-26-12-3-13-27-43)51(66-38-42-24-10-2-11-25-42)49(68-59)40-65-37-41-22-8-1-9-23-41/h1-3,6-13,18-27,32-35,44-45,48-56,59-62H,4-5,14-17,28-31,36-40H2/t48-,49-,50-,51-,52+,53+,54-,55-,59+,60+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 1015.28 g/mol, XLogP of 10.28, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 10677517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).