[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate

C70H69N3O20 — CID 102025992

IUPAC[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C70H69N3O20/c1-44(75)82-43-54-56(83-40-46-26-12-4-13-27-46)60(89-65(77)49-32-18-7-19-33-49)62(84-41-47-28-14-5-15-29-47)69(87-54)92-58-53(42-81-39-45-24-10-3-11-25-45)86-68(80-2)55(72-73-71)59(58)93-70-63(91-67(79)51-36-22-9-23-37-51)61(90-66(78)50-34-20-8-21-35-50)57(52(38-74)85-70)88-64(76)48-30-16-6-17-31-48/h3-37,52-63,68-70,74H,38-43H2,1-2H3/t52-,53-,54-,55-,56-,57-,58+,59-,60+,61+,62-,63-,68-,69-,70+/m1/s1
InChIKeyPGDGYRPDLHYVGI-FEDLCLHASA-N
MW1272.32 g/mol
LogP9.10
Rot. Bonds27

About [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate

[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 102025992) has the molecular formula C70H69N3O20 and a molecular weight of 1272.32 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
PubChem CID102025992
Molecular FormulaC70H69N3O20
Molecular Weight1272.32 g/mol
Exact Mass1271.45
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C70H69N3O20/c1-44(75)82-43-54-56(83-40-46-26-12-4-13-27-46)60(89-65(77)49-32-18-7-19-33-49)62(84-41-47-28-14-5-15-29-47)69(87-54)92-58-53(42-81-39-45-24-10-3-11-25-45)86-68(80-2)55(72-73-71)59(58)93-70-63(91-67(79)51-36-22-9-23-37-51)61(90-66(78)50-34-20-8-21-35-50)57(52(38-74)85-70)88-64(76)48-30-16-6-17-31-48/h3-37,52-63,68-70,74H,38-43H2,1-2H3/t52-,53-,54-,55-,56-,57-,58+,59-,60+,61+,62-,63-,68-,69-,70+/m1/s1
InChIKeyPGDGYRPDLHYVGI-FEDLCLHASA-N
XLogP9.10
TPSA283.56 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.32
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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 [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 102025990
[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102178956
[(3S,4R,5R,6S)-3-[(2S,3R,4S,5R)-5-acetyloxy-6-(acetyloxymethyl)-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 72548906
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 53376814
[(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
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
[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 91571162
[(2S,3R,4S,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate
CID 101441862
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(1S,2R,3S,4S,5R,6S)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 23251062
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
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate (CID 102025992) is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate is CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The InChIKey is PGDGYRPDLHYVGI-FEDLCLHASA-N. The full InChI is InChI=1S/C70H69N3O20/c1-44(75)82-43-54-56(83-40-46-26-12-4-13-27-46)60(89-65(77)49-32-18-7-19-33-49)62(84-41-47-28-14-5-15-29-47)69(87-54)92-58-53(42-81-39-45-24-10-3-11-25-45)86-68(80-2)55(72-73-71)59(58)93-70-63(91-67(79)51-36-22-9-23-37-51)61(90-66(78)50-34-20-8-21-35-50)57(52(38-74)85-70)88-64(76)48-30-16-6-17-31-48/h3-37,52-63,68-70,74H,38-43H2,1-2H3/t52-,53-,54-,55-,56-,57-,58+,59-,60+,61+,62-,63-,68-,69-,70+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 1272.32 g/mol, XLogP of 9.10, 27 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 102025992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).