[(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate

C45H50B2F3N4O16P — CID 89468819

IUPAC[(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate
SMILESCCCCO[C@@H](COC(=O)c1ccccc1)C1O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C(OC(=O)c2ccccc2)[C@@H]1O/B=B\P
InChIInChI=1S/C45H50B2F3N4O16P/c1-5-6-22-60-31(23-62-40(58)28-16-10-7-11-17-28)34-38(70-46-47-71)37(66-41(59)29-18-12-8-13-19-29)39(43(67-34)69-44(45(48,49)50)52-30-20-14-9-15-21-30)68-42-33(53-54-51)36(64-27(4)57)35(63-26(3)56)32(65-42)24-61-25(2)55/h7-21,31-39,42-43H,5-6,22-24,71H2,1-4H3/b52-44+/t31-,32?,33?,34?,35+,36?,37?,38+,39+,42+,43-/m0/s1
InChIKeyAAVDRPGWTPONLA-PKDYJEIXSA-N
MW1012.50 g/mol
LogP5.92
Rot. Bonds21

About [(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate

[(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate (PubChem CID 89468819) has the molecular formula C45H50B2F3N4O16P and a molecular weight of 1012.50 g/mol. Its IUPAC name is [(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate
PubChem CID89468819
Molecular FormulaC45H50B2F3N4O16P
Molecular Weight1012.50 g/mol
Exact Mass1012.31
IUPAC Name[(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate
SMILESCCCCO[C@@H](COC(=O)c1ccccc1)C1O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C(OC(=O)c2ccccc2)[C@@H]1O/B=B\P
InChIInChI=1S/C45H50B2F3N4O16P/c1-5-6-22-60-31(23-62-40(58)28-16-10-7-11-17-28)34-38(70-46-47-71)37(66-41(59)29-18-12-8-13-19-29)39(43(67-34)69-44(45(48,49)50)52-30-20-14-9-15-21-30)68-42-33(53-54-51)36(64-27(4)57)35(63-26(3)56)32(65-42)24-61-25(2)55/h7-21,31-39,42-43H,5-6,22-24,71H2,1-4H3/b52-44+/t31-,32?,33?,34?,35+,36?,37?,38+,39+,42+,43-/m0/s1
InChIKeyAAVDRPGWTPONLA-PKDYJEIXSA-N
XLogP5.92
TPSA248.00 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 54576818
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
CID 56647477
[(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
CID 71813913
methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate
CID 90352844
[(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
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(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
[(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 90352364
[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
CID 89003220
[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3R,4R)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2R,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
CID 59010949
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
CID 102430423
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate?
The IUPAC name of [(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate (CID 89468819) is [(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate.
What is the SMILES notation for [(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate?
The canonical SMILES for [(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate is CCCCO[C@@H](COC(=O)c1ccccc1)C1O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C(OC(=O)c2ccccc2)[C@@H]1O/B=B\P.
What is the InChIKey of [(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate?
The InChIKey is AAVDRPGWTPONLA-PKDYJEIXSA-N. The full InChI is InChI=1S/C45H50B2F3N4O16P/c1-5-6-22-60-31(23-62-40(58)28-16-10-7-11-17-28)34-38(70-46-47-71)37(66-41(59)29-18-12-8-13-19-29)39(43(67-34)69-44(45(48,49)50)52-30-20-14-9-15-21-30)68-42-33(53-54-51)36(64-27(4)57)35(63-26(3)56)32(65-42)24-61-25(2)55/h7-21,31-39,42-43H,5-6,22-24,71H2,1-4H3/b52-44+/t31-,32?,33?,34?,35+,36?,37?,38+,39+,42+,43-/m0/s1.
What are the key properties of [(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate?
[(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate has a molecular weight of 1012.50 g/mol, XLogP of 5.92, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate is sourced from PubChem (CID 89468819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).