[(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate

C54H61ClN4O18 — CID 16753563

IUPAC[(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate
SMILESCO[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OC(=O)CCl)[C@@H]4OC(=O)N(Cc5ccccc5)[C@@H]34)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C54H61ClN4O18/c1-32(61)69-49-46(75-52-43-48(77-54(64)59(43)25-34-16-8-4-9-17-34)45(74-41(63)24-55)39(72-52)30-66-27-35-18-10-5-11-19-35)40(31-67-28-36-20-12-6-13-21-36)73-53(50(49)70-33(2)62)76-47-42(57-58-56)51(65-3)71-38(26-60)44(47)68-29-37-22-14-7-15-23-37/h4-23,38-40,42-53,60H,24-31H2,1-3H3/t38-,39-,40-,42-,43-,44+,45-,46+,47-,48-,49+,50-,51+,52-,53+/m1/s1
InChIKeyLMDUGIHHPJNICA-XAKNLANVSA-N
MW1089.54 g/mol
LogP5.67
Rot. Bonds24

About [(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate

[(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate (PubChem CID 16753563) has the molecular formula C54H61ClN4O18 and a molecular weight of 1089.54 g/mol. Its IUPAC name is [(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate
PubChem CID16753563
Molecular FormulaC54H61ClN4O18
Molecular Weight1089.54 g/mol
Exact Mass1088.37
IUPAC Name[(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate
SMILESCO[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OC(=O)CCl)[C@@H]4OC(=O)N(Cc5ccccc5)[C@@H]34)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C54H61ClN4O18/c1-32(61)69-49-46(75-52-43-48(77-54(64)59(43)25-34-16-8-4-9-17-34)45(74-41(63)24-55)39(72-52)30-66-27-35-18-10-5-11-19-35)40(31-67-28-36-20-12-6-13-21-36)73-53(50(49)70-33(2)62)76-47-42(57-58-56)51(65-3)71-38(26-60)44(47)68-29-37-22-14-7-15-23-37/h4-23,38-40,42-53,60H,24-31H2,1-3H3/t38-,39-,40-,42-,43-,44+,45-,46+,47-,48-,49+,50-,51+,52-,53+/m1/s1
InChIKeyLMDUGIHHPJNICA-XAKNLANVSA-N
XLogP5.67
TPSA260.50 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate with MolForge

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Related Compounds

[(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate
CID 25069286
[(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
[(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
[(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)-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
[(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
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858
[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 2-chloroacetate
CID 134882754
[(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
(2R,3R,4R,5S,6R)-3-azido-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090919
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?
The IUPAC name of [(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate (CID 16753563) is [(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate.
What is the SMILES notation for [(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?
The canonical SMILES for [(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate is CO[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OC(=O)CCl)[C@@H]4OC(=O)N(Cc5ccccc5)[C@@H]34)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N=[N+]=[N-].
What is the InChIKey of [(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?
The InChIKey is LMDUGIHHPJNICA-XAKNLANVSA-N. The full InChI is InChI=1S/C54H61ClN4O18/c1-32(61)69-49-46(75-52-43-48(77-54(64)59(43)25-34-16-8-4-9-17-34)45(74-41(63)24-55)39(72-52)30-66-27-35-18-10-5-11-19-35)40(31-67-28-36-20-12-6-13-21-36)73-53(50(49)70-33(2)62)76-47-42(57-58-56)51(65-3)71-38(26-60)44(47)68-29-37-22-14-7-15-23-37/h4-23,38-40,42-53,60H,24-31H2,1-3H3/t38-,39-,40-,42-,43-,44+,45-,46+,47-,48-,49+,50-,51+,52-,53+/m1/s1.
What are the key properties of [(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?
[(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate has a molecular weight of 1089.54 g/mol, XLogP of 5.67, 24 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,7S,7aR)-3-benzyl-4-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate is sourced from PubChem (CID 16753563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).