[(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate

C38H42F2N6O10Se — CID 158472746

IUPAC[(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H]([Se][C@@H]2OC(COC(C)=O)[C@H](C)[C@H](n3cc(-c4cccc(F)c4)nn3)C2OC(C)=O)[C@H](C)C(n2cc(-c3cccc(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C38H42F2N6O10Se/c1-19-31(17-51-21(3)47)55-38(36(54-24(6)50)33(19)45-15-29(41-43-45)25-9-7-11-27(39)13-25)57-37-20(2)34(35(53-23(5)49)32(56-37)18-52-22(4)48)46-16-30(42-44-46)26-10-8-12-28(40)14-26/h7-16,19-20,31-38H,17-18H2,1-6H3/t19-,20+,31?,32?,33-,34?,35-,36?,37-,38-/m0/s1
InChIKeyQOYFGYCPENVGMV-ZLLRKBSRSA-N
MW859.74 g/mol
LogP3.68
Rot. Bonds12

About [(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate

[(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate (PubChem CID 158472746) has the molecular formula C38H42F2N6O10Se and a molecular weight of 859.74 g/mol. Its IUPAC name is [(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate
PubChem CID158472746
Molecular FormulaC38H42F2N6O10Se
Molecular Weight859.74 g/mol
Exact Mass860.21
IUPAC Name[(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H]([Se][C@@H]2OC(COC(C)=O)[C@H](C)[C@H](n3cc(-c4cccc(F)c4)nn3)C2OC(C)=O)[C@H](C)C(n2cc(-c3cccc(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C38H42F2N6O10Se/c1-19-31(17-51-21(3)47)55-38(36(54-24(6)50)33(19)45-15-29(41-43-45)25-9-7-11-27(39)13-25)57-37-20(2)34(35(53-23(5)49)32(56-37)18-52-22(4)48)46-16-30(42-44-46)26-10-8-12-28(40)14-26/h7-16,19-20,31-38H,17-18H2,1-6H3/t19-,20+,31?,32?,33-,34?,35-,36?,37-,38-/m0/s1
InChIKeyQOYFGYCPENVGMV-ZLLRKBSRSA-N
XLogP3.68
TPSA185.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.74
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 142471598
[(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 158212195
[(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138516424
[(3R,4S,6S)-3,5-diacetyloxy-6-chloro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 140821008
[(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 167603645
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
CID 71623852
[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 156654215
[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-[4-(3-chlorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 156654212
[(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 147172011
ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate
CID 166803606
[(3R,4R,6R)-3-acetyloxy-4-azido-6-bromo-5-methyloxan-2-yl]methyl acetate;[(2R,5R)-3-acetyloxy-4-azido-6-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-azidooxan-2-yl]sulfanyl-5-methyloxan-2-yl]methyl acetate;[(2R,5R)-3-acetyloxy-6-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methyloxan-2-yl]methyl acetate;(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol;iodoform;iodomethane;iodomethane;methane;[(3R,4S,6S)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate;vanadium;hydroiodide
CID 167695668
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-bromophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 177437028

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate (CID 158472746) is [(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H]([Se][C@@H]2OC(COC(C)=O)[C@H](C)[C@H](n3cc(-c4cccc(F)c4)nn3)C2OC(C)=O)[C@H](C)C(n2cc(-c3cccc(F)c3)nn2)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate?
The InChIKey is QOYFGYCPENVGMV-ZLLRKBSRSA-N. The full InChI is InChI=1S/C38H42F2N6O10Se/c1-19-31(17-51-21(3)47)55-38(36(54-24(6)50)33(19)45-15-29(41-43-45)25-9-7-11-27(39)13-25)57-37-20(2)34(35(53-23(5)49)32(56-37)18-52-22(4)48)46-16-30(42-44-46)26-10-8-12-28(40)14-26/h7-16,19-20,31-38H,17-18H2,1-6H3/t19-,20+,31?,32?,33-,34?,35-,36?,37-,38-/m0/s1.
What are the key properties of [(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate?
[(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate has a molecular weight of 859.74 g/mol, XLogP of 3.68, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 158472746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).