methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

C60H66N6O17S — CID 156597179

IUPACmethyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC2[C@@H](COC(C)=O)OC(Sc3ccc(C)cc3)[C@H](N=[N+]=[N-])[C@H]2OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C60H66N6O17S/c1-36-26-28-44(29-27-36)84-60-48(64-66-62)52(78-39(4)69)50(46(80-60)35-73-38(3)68)81-59-56(77-33-43-24-16-9-17-25-43)53(76-32-42-22-14-8-15-23-42)54(55(83-59)57(70)71-5)82-58-47(63-65-61)51(75-31-41-20-12-7-13-21-41)49(45(79-58)34-72-37(2)67)74-30-40-18-10-6-11-19-40/h6-29,45-56,58-60H,30-35H2,1-5H3/t45-,46-,47-,48-,49-,50?,51?,52-,53+,54+,55+,56-,58-,59-,60?/m1/s1
InChIKeyJCSBMSOOEKPGQR-JXPJZYRGSA-N
MW1175.28 g/mol
LogP8.96
Rot. Bonds26

About methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 156597179) has the molecular formula C60H66N6O17S and a molecular weight of 1175.28 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID156597179
Molecular FormulaC60H66N6O17S
Molecular Weight1175.28 g/mol
Exact Mass1174.42
IUPAC Namemethyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC2[C@@H](COC(C)=O)OC(Sc3ccc(C)cc3)[C@H](N=[N+]=[N-])[C@H]2OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C60H66N6O17S/c1-36-26-28-44(29-27-36)84-60-48(64-66-62)52(78-39(4)69)50(46(80-60)35-73-38(3)68)81-59-56(77-33-43-24-16-9-17-25-43)53(76-32-42-22-14-8-15-23-42)54(55(83-59)57(70)71-5)82-58-47(63-65-61)51(75-31-41-20-12-7-13-21-41)49(45(79-58)34-72-37(2)67)74-30-40-18-10-6-11-19-40/h6-29,45-56,58-60H,30-35H2,1-5H3/t45-,46-,47-,48-,49-,50?,51?,52-,53+,54+,55+,56-,58-,59-,60?/m1/s1
InChIKeyJCSBMSOOEKPGQR-JXPJZYRGSA-N
XLogP8.96
TPSA285.79 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.28
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate 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

[(2R,3S,4R,5R,6R)-4-acetyloxy-5-azido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 102082841
[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 132553905
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-6-pent-4-enoxy-4-phenylmethoxyoxan-3-yl]oxyoxane-2-carboxylate
CID 11787437
methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 146029891
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
[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,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate
CID 54576605
methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate
CID 91013915
[(2R,3R,4R,5R)-5-azido-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 53376927
[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate
CID 52918413

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 156597179) is methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OC2[C@@H](COC(C)=O)OC(Sc3ccc(C)cc3)[C@H](N=[N+]=[N-])[C@H]2OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is JCSBMSOOEKPGQR-JXPJZYRGSA-N. The full InChI is InChI=1S/C60H66N6O17S/c1-36-26-28-44(29-27-36)84-60-48(64-66-62)52(78-39(4)69)50(46(80-60)35-73-38(3)68)81-59-56(77-33-43-24-16-9-17-25-43)53(76-32-42-22-14-8-15-23-42)54(55(83-59)57(70)71-5)82-58-47(63-65-61)51(75-31-41-20-12-7-13-21-41)49(45(79-58)34-72-37(2)67)74-30-40-18-10-6-11-19-40/h6-29,45-56,58-60H,30-35H2,1-5H3/t45-,46-,47-,48-,49-,50?,51?,52-,53+,54+,55+,56-,58-,59-,60?/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 1175.28 g/mol, XLogP of 8.96, 26 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 156597179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).