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

C52H58FNO11 — CID 58676501

IUPAC[(3S,4R)-6-[(2S,4S,5S)-2-fluoro-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(O[C@@H]2C(OCc3ccccc3)[C@H](F)OC(COCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C52H58FNO11/c1-36-45(64-44(56)29-28-43(55)54-2)47(59-32-39-22-12-5-13-23-39)50(61-34-41-26-16-7-17-27-41)52(62-36)65-48-46(58-31-38-20-10-4-11-21-38)42(35-57-30-37-18-8-3-9-19-37)63-51(53)49(48)60-33-40-24-14-6-15-25-40/h3-27,36,42,45-52H,28-35H2,1-2H3,(H,54,55)/t36?,42?,45-,46-,47+,48-,49?,50?,51+,52?/m0/s1
InChIKeyCEAGIRPMRNSDHO-WNXYBXHXSA-N
MW892.03 g/mol
LogP7.81
Rot. Bonds22

About [(3S,4R)-6-[(2S,4S,5S)-2-fluoro-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-[(2S,4S,5S)-2-fluoro-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 58676501) has the molecular formula C52H58FNO11 and a molecular weight of 892.03 g/mol. Its IUPAC name is [(3S,4R)-6-[(2S,4S,5S)-2-fluoro-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-[(2S,4S,5S)-2-fluoro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID58676501
Molecular FormulaC52H58FNO11
Molecular Weight892.03 g/mol
Exact Mass891.40
IUPAC Name[(3S,4R)-6-[(2S,4S,5S)-2-fluoro-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(O[C@@H]2C(OCc3ccccc3)[C@H](F)OC(COCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C52H58FNO11/c1-36-45(64-44(56)29-28-43(55)54-2)47(59-32-39-22-12-5-13-23-39)50(61-34-41-26-16-7-17-27-41)52(62-36)65-48-46(58-31-38-20-10-4-11-21-38)42(35-57-30-37-18-8-3-9-19-37)63-51(53)49(48)60-33-40-24-14-6-15-25-40/h3-27,36,42,45-52H,28-35H2,1-2H3,(H,54,55)/t36?,42?,45-,46-,47+,48-,49?,50?,51+,52?/m0/s1
InChIKeyCEAGIRPMRNSDHO-WNXYBXHXSA-N
XLogP7.81
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.03
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(3S,4R)-6-[(2S,4S,5S)-2-fluoro-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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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-[(2S,4S,5S)-2-fluoro-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-[(2S,4S,5S)-2-fluoro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate (CID 58676501) is [(3S,4R)-6-[(2S,4S,5S)-2-fluoro-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-[(2S,4S,5S)-2-fluoro-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-[(2S,4S,5S)-2-fluoro-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(O[C@@H]2C(OCc3ccccc3)[C@H](F)OC(COCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4R)-6-[(2S,4S,5S)-2-fluoro-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 CEAGIRPMRNSDHO-WNXYBXHXSA-N. The full InChI is InChI=1S/C52H58FNO11/c1-36-45(64-44(56)29-28-43(55)54-2)47(59-32-39-22-12-5-13-23-39)50(61-34-41-26-16-7-17-27-41)52(62-36)65-48-46(58-31-38-20-10-4-11-21-38)42(35-57-30-37-18-8-3-9-19-37)63-51(53)49(48)60-33-40-24-14-6-15-25-40/h3-27,36,42,45-52H,28-35H2,1-2H3,(H,54,55)/t36?,42?,45-,46-,47+,48-,49?,50?,51+,52?/m0/s1.
What are the key properties of [(3S,4R)-6-[(2S,4S,5S)-2-fluoro-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-[(2S,4S,5S)-2-fluoro-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 892.03 g/mol, XLogP of 7.81, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-[(2S,4S,5S)-2-fluoro-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 58676501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).