methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate

C79H86N6O24 — CID 10855327

IUPACmethyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](OC(C)C)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccc(OC)cc2)[C@@H](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C79H86N6O24/c1-47(2)100-78-70(103-72(88)53-32-20-10-21-33-53)64(98-44-50-28-16-8-17-29-50)66(68(108-78)74(90)93-4)107-77-59(83-85-81)63(97-43-49-26-14-7-15-27-49)61(57(102-77)46-95-41-52-36-38-55(92-3)39-37-52)105-79-71(104-73(89)54-34-22-11-23-35-54)65(99-45-51-30-18-9-19-31-51)67(69(109-79)75(91)94-5)106-76-58(82-84-80)62(60(87)56(40-86)101-76)96-42-48-24-12-6-13-25-48/h6-39,47,56-71,76-79,86-87H,40-46H2,1-5H3/t56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68-,69-,70-,71-,76-,77-,78-,79-/m1/s1
InChIKeyGVNFVDVAWFKZPB-HGBNKQFRSA-N
MW1503.57 g/mol
LogP9.54
Rot. Bonds34

About methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 10855327) has the molecular formula C79H86N6O24 and a molecular weight of 1503.57 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
PubChem CID10855327
Molecular FormulaC79H86N6O24
Molecular Weight1503.57 g/mol
Exact Mass1502.57
IUPAC Namemethyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](OC(C)C)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccc(OC)cc2)[C@@H](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C79H86N6O24/c1-47(2)100-78-70(103-72(88)53-32-20-10-21-33-53)64(98-44-50-28-16-8-17-29-50)66(68(108-78)74(90)93-4)107-77-59(83-85-81)63(97-43-49-26-14-7-15-27-49)61(57(102-77)46-95-41-52-36-38-55(92-3)39-37-52)105-79-71(104-73(89)54-34-22-11-23-35-54)65(99-45-51-30-18-9-19-31-51)67(69(109-79)75(91)94-5)106-76-58(82-84-80)62(60(87)56(40-86)101-76)96-42-48-24-12-6-13-25-48/h6-39,47,56-71,76-79,86-87H,40-46H2,1-5H3/t56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68-,69-,70-,71-,76-,77-,78-,79-/m1/s1
InChIKeyGVNFVDVAWFKZPB-HGBNKQFRSA-N
XLogP9.54
TPSA372.40 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.57
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

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 (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-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

methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
CID 91283766
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 122217992
methyl (2R,3S,6S)-3-[(2S,4R,5R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 59621088
methyl (2R,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate
CID 101204852
methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate
CID 11468946
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 71484314
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
methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate
CID 90949111
[(1R,2S,3R,4S,5S,6S)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,3,4-tribenzoyloxy-6-hydroxycyclohexyl] benzoate
CID 10942124
methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-(2-chloroacetyl)oxy-6-(naphthalen-2-ylmethoxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 71531503
methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
CID 160508592
[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 161354385

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate (CID 10855327) is methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](OC(C)C)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccc(OC)cc2)[C@@H](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is GVNFVDVAWFKZPB-HGBNKQFRSA-N. The full InChI is InChI=1S/C79H86N6O24/c1-47(2)100-78-70(103-72(88)53-32-20-10-21-33-53)64(98-44-50-28-16-8-17-29-50)66(68(108-78)74(90)93-4)107-77-59(83-85-81)63(97-43-49-26-14-7-15-27-49)61(57(102-77)46-95-41-52-36-38-55(92-3)39-37-52)105-79-71(104-73(89)54-34-22-11-23-35-54)65(99-45-51-30-18-9-19-31-51)67(69(109-79)75(91)94-5)106-76-58(82-84-80)62(60(87)56(40-86)101-76)96-42-48-24-12-6-13-25-48/h6-39,47,56-71,76-79,86-87H,40-46H2,1-5H3/t56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68-,69-,70-,71-,76-,77-,78-,79-/m1/s1.
What are the key properties of methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate?
methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 1503.57 g/mol, XLogP of 9.54, 34 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 10855327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).