methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate

C58H63NO13 — CID 101087777

IUPACmethyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1CO[C@@H]1[C@@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C58H63NO13/c1-40(60)59-50-54(68-37-46-30-18-19-31-47(46)56(62)63-2)53(49(39-65-33-42-22-10-4-11-23-42)70-57(50)69-36-45-28-16-7-17-29-45)72-58-51(61)55(67-35-44-26-14-6-15-27-44)52(66-34-43-24-12-5-13-25-43)48(71-58)38-64-32-41-20-8-3-9-21-41/h3-31,48-55,57-58,61H,32-39H2,1-2H3,(H,59,60)/t48-,49-,50-,51-,52-,53-,54-,55-,57-,58-/m1/s1
InChIKeyMOWFPGDAYQBRQX-WAELSBAMSA-N
MW982.14 g/mol
LogP7.88
Rot. Bonds24

About methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate

methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate (PubChem CID 101087777) has the molecular formula C58H63NO13 and a molecular weight of 982.14 g/mol. Its IUPAC name is methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate
PubChem CID101087777
Molecular FormulaC58H63NO13
Molecular Weight982.14 g/mol
Exact Mass981.43
IUPAC Namemethyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1CO[C@@H]1[C@@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C58H63NO13/c1-40(60)59-50-54(68-37-46-30-18-19-31-47(46)56(62)63-2)53(49(39-65-33-42-22-10-4-11-23-42)70-57(50)69-36-45-28-16-7-17-29-45)72-58-51(61)55(67-35-44-26-14-6-15-27-44)52(66-34-43-24-12-5-13-25-43)48(71-58)38-64-32-41-20-8-3-9-21-41/h3-31,48-55,57-58,61H,32-39H2,1-2H3,(H,59,60)/t48-,49-,50-,51-,52-,53-,54-,55-,57-,58-/m1/s1
InChIKeyMOWFPGDAYQBRQX-WAELSBAMSA-N
XLogP7.88
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.14
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]acetamide
CID 101185167
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 100950357
N-[(2S,3S,4R,5S,6R)-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 66860325
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838
N-[(4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146030326
N-[(2S,4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 91612903
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 11104904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate?
The IUPAC name of methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate (CID 101087777) is methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate is COC(=O)c1ccccc1CO[C@@H]1[C@@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate?
The InChIKey is MOWFPGDAYQBRQX-WAELSBAMSA-N. The full InChI is InChI=1S/C58H63NO13/c1-40(60)59-50-54(68-37-46-30-18-19-31-47(46)56(62)63-2)53(49(39-65-33-42-22-10-4-11-23-42)70-57(50)69-36-45-28-16-7-17-29-45)72-58-51(61)55(67-35-44-26-14-6-15-27-44)52(66-34-43-24-12-5-13-25-43)48(71-58)38-64-32-41-20-8-3-9-21-41/h3-31,48-55,57-58,61H,32-39H2,1-2H3,(H,59,60)/t48-,49-,50-,51-,52-,53-,54-,55-,57-,58-/m1/s1.
What are the key properties of methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate?
methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate has a molecular weight of 982.14 g/mol, XLogP of 7.88, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate is sourced from PubChem (CID 101087777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).