[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate

C40H43N3O10 — CID 16658278

IUPAC[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESCOc1ccc(O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](O[C@@H]3O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OCc4ccccc4)[C@H]3O)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C40H43N3O10/c1-25-32(42-43-41)35(48-24-28-15-9-5-10-16-28)33(44)39(49-25)53-36-34(47-23-27-13-7-4-8-14-27)26(2)50-40(51-31-21-19-30(46-3)20-22-31)37(36)52-38(45)29-17-11-6-12-18-29/h4-22,25-26,32-37,39-40,44H,23-24H2,1-3H3/t25-,26+,32-,33-,34+,35+,36-,37-,39+,40+/m1/s1
InChIKeyPPDCTARBQGLEKL-IPXROZRXSA-N
MW725.80 g/mol
LogP6.39
Rot. Bonds14

About [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate

[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 16658278) has the molecular formula C40H43N3O10 and a molecular weight of 725.80 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
PubChem CID16658278
Molecular FormulaC40H43N3O10
Molecular Weight725.80 g/mol
Exact Mass725.29
IUPAC Name[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESCOc1ccc(O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](O[C@@H]3O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OCc4ccccc4)[C@H]3O)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C40H43N3O10/c1-25-32(42-43-41)35(48-24-28-15-9-5-10-16-28)33(44)39(49-25)53-36-34(47-23-27-13-7-4-8-14-27)26(2)50-40(51-31-21-19-30(46-3)20-22-31)37(36)52-38(45)29-17-11-6-12-18-29/h4-22,25-26,32-37,39-40,44H,23-24H2,1-3H3/t25-,26+,32-,33-,34+,35+,36-,37-,39+,40+/m1/s1
InChIKeyPPDCTARBQGLEKL-IPXROZRXSA-N
XLogP6.39
TPSA159.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.80
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
[(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 102111823
[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
CID 159103938
[(2S,3S,5R)-5-[(2S,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
CID 121445337
[(2S,3R,4S,5R,6R)-5-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(2-chloroacetyl)oxymethyl]-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
CID 66557062
[(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
(2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 11801432
(2S,3R,4R,5R,6S)-2-(4-methoxyphenoxy)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 25178075
[6-(azidomethoxy)-5-benzoyloxy-4-[3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyloxan-3-yl] benzoate
CID 170219684
[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5S,6R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methoxyphenoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 170858234
[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 11104112
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate (CID 16658278) is [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate is COc1ccc(O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](O[C@@H]3O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OCc4ccccc4)[C@H]3O)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is PPDCTARBQGLEKL-IPXROZRXSA-N. The full InChI is InChI=1S/C40H43N3O10/c1-25-32(42-43-41)35(48-24-28-15-9-5-10-16-28)33(44)39(49-25)53-36-34(47-23-27-13-7-4-8-14-27)26(2)50-40(51-31-21-19-30(46-3)20-22-31)37(36)52-38(45)29-17-11-6-12-18-29/h4-22,25-26,32-37,39-40,44H,23-24H2,1-3H3/t25-,26+,32-,33-,34+,35+,36-,37-,39+,40+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 725.80 g/mol, XLogP of 6.39, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 16658278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).