[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate

C52H51ClN4O14 — CID 53342560

IUPAC[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate
SMILESCOc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OC(=O)CCl)[C@H](OC(C)=O)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C52H51ClN4O14/c1-32(58)66-47-43(55-56-54)51(68-40(45(47)70-42(59)26-53)30-63-27-33-14-6-3-7-15-33)71-46-41(31-64-28-34-16-8-4-9-17-34)69-52(67-37-24-22-36(62-2)23-25-37)44(48(46)65-29-35-18-10-5-11-19-35)57-49(60)38-20-12-13-21-39(38)50(57)61/h3-25,40-41,43-48,51-52H,26-31H2,1-2H3/t40-,41-,43-,44-,45-,46-,47-,48-,51+,52-/m1/s1
InChIKeyYURMGZPXVFVTAA-FIQPDVTCSA-N
MW991.45 g/mol
LogP7.35
Rot. Bonds21

About [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate

[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate (PubChem CID 53342560) has the molecular formula C52H51ClN4O14 and a molecular weight of 991.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate
PubChem CID53342560
Molecular FormulaC52H51ClN4O14
Molecular Weight991.45 g/mol
Exact Mass990.31
IUPAC Name[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate
SMILESCOc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OC(=O)CCl)[C@H](OC(C)=O)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C52H51ClN4O14/c1-32(58)66-47-43(55-56-54)51(68-40(45(47)70-42(59)26-53)30-63-27-33-14-6-3-7-15-33)71-46-41(31-64-28-34-16-8-4-9-17-34)69-52(67-37-24-22-36(62-2)23-25-37)44(48(46)65-29-35-18-10-5-11-19-35)57-49(60)38-20-12-13-21-39(38)50(57)61/h3-25,40-41,43-48,51-52H,26-31H2,1-2H3/t40-,41-,43-,44-,45-,46-,47-,48-,51+,52-/m1/s1
InChIKeyYURMGZPXVFVTAA-FIQPDVTCSA-N
XLogP7.35
TPSA212.58 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.45
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate with MolForge

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Related Compounds

[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14524054
[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate
CID 16751641
[5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 172642764
[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 11651107
[(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 53341852
[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 10102671
2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 172642756
[(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
2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 66560584
[(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,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132567065
[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate
CID 10327463

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate (CID 53342560) is [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate is COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OC(=O)CCl)[C@H](OC(C)=O)[C@H]3N=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate?
The InChIKey is YURMGZPXVFVTAA-FIQPDVTCSA-N. The full InChI is InChI=1S/C52H51ClN4O14/c1-32(58)66-47-43(55-56-54)51(68-40(45(47)70-42(59)26-53)30-63-27-33-14-6-3-7-15-33)71-46-41(31-64-28-34-16-8-4-9-17-34)69-52(67-37-24-22-36(62-2)23-25-37)44(48(46)65-29-35-18-10-5-11-19-35)57-49(60)38-20-12-13-21-39(38)50(57)61/h3-25,40-41,43-48,51-52H,26-31H2,1-2H3/t40-,41-,43-,44-,45-,46-,47-,48-,51+,52-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate?
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate has a molecular weight of 991.45 g/mol, XLogP of 7.35, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate is sourced from PubChem (CID 53342560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).