methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate

C106H107F2NO22S — CID 89208689

IUPACmethyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1C[C@@H](O[C@@H](CC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(-c3ccc(S(=O)(=O)C[C@@H]4OC(COCc5ccccc5)[C@@H](O[C@@H]5OC(COCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H](OCc6ccccc6)C5OCc5ccccc5)[C@@H](OCc5ccccc5)C4OCc4ccccc4)cc3)cc2)c2ccc(F)cc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C106H107F2NO22S/c1-69(110)125-95-88(105(114)117-4)58-90(98(126-70(2)111)102(95)127-71(3)112)128-89(81-44-48-83(107)49-45-81)57-56-87-94(109(104(87)113)85-52-50-84(108)51-53-85)82-42-40-79(41-43-82)80-46-54-86(55-47-80)132(115,116)68-93-97(121-62-75-32-18-8-19-33-75)100(122-63-76-34-20-9-21-35-76)99(92(129-93)67-119-60-73-28-14-6-15-29-73)131-106-103(124-65-78-38-24-11-25-39-78)101(123-64-77-36-22-10-23-37-77)96(120-61-74-30-16-7-17-31-74)91(130-106)66-118-59-72-26-12-5-13-27-72/h5-55,87-103,106H,56-68H2,1-4H3/t87-,88?,89+,90-,91?,92?,93+,94-,95-,96-,97?,98?,99-,100+,101-,102+,103?,106+/m1/s1
InChIKeyIKVMUPCXCPNSLS-YCBUBTCGSA-N
MW1817.07 g/mol
LogP17.24
Rot. Bonds41

About methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate

methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate (PubChem CID 89208689) has the molecular formula C106H107F2NO22S and a molecular weight of 1817.07 g/mol. Its IUPAC name is methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate
PubChem CID89208689
Molecular FormulaC106H107F2NO22S
Molecular Weight1817.07 g/mol
Exact Mass1815.70
IUPAC Namemethyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1C[C@@H](O[C@@H](CC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(-c3ccc(S(=O)(=O)C[C@@H]4OC(COCc5ccccc5)[C@@H](O[C@@H]5OC(COCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H](OCc6ccccc6)C5OCc5ccccc5)[C@@H](OCc5ccccc5)C4OCc4ccccc4)cc3)cc2)c2ccc(F)cc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C106H107F2NO22S/c1-69(110)125-95-88(105(114)117-4)58-90(98(126-70(2)111)102(95)127-71(3)112)128-89(81-44-48-83(107)49-45-81)57-56-87-94(109(104(87)113)85-52-50-84(108)51-53-85)82-42-40-79(41-43-82)80-46-54-86(55-47-80)132(115,116)68-93-97(121-62-75-32-18-8-19-33-75)100(122-63-76-34-20-9-21-35-76)99(92(129-93)67-119-60-73-28-14-6-15-29-73)131-106-103(124-65-78-38-24-11-25-39-78)101(123-64-77-36-22-10-23-37-77)96(120-61-74-30-16-7-17-31-74)91(130-106)66-118-59-72-26-12-5-13-27-72/h5-55,87-103,106H,56-68H2,1-4H3/t87-,88?,89+,90-,91?,92?,93+,94-,95-,96-,97?,98?,99-,100+,101-,102+,103?,106+/m1/s1
InChIKeyIKVMUPCXCPNSLS-YCBUBTCGSA-N
XLogP17.24
TPSA261.18 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds41
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001817.07
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 140514824
methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate
CID 23572770
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phenyl]phenyl]azetidin-2-one
CID 87701667
[(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate
CID 143377497
[2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate
CID 146032126
[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanol;(4S)-4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
CID 158087780
[(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
3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 23572729
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 54129005
[(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
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10724583

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate (CID 89208689) is methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate is COC(=O)C1C[C@@H](O[C@@H](CC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(-c3ccc(S(=O)(=O)C[C@@H]4OC(COCc5ccccc5)[C@@H](O[C@@H]5OC(COCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H](OCc6ccccc6)C5OCc5ccccc5)[C@@H](OCc5ccccc5)C4OCc4ccccc4)cc3)cc2)c2ccc(F)cc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate?
The InChIKey is IKVMUPCXCPNSLS-YCBUBTCGSA-N. The full InChI is InChI=1S/C106H107F2NO22S/c1-69(110)125-95-88(105(114)117-4)58-90(98(126-70(2)111)102(95)127-71(3)112)128-89(81-44-48-83(107)49-45-81)57-56-87-94(109(104(87)113)85-52-50-84(108)51-53-85)82-42-40-79(41-43-82)80-46-54-86(55-47-80)132(115,116)68-93-97(121-62-75-32-18-8-19-33-75)100(122-63-76-34-20-9-21-35-76)99(92(129-93)67-119-60-73-28-14-6-15-29-73)131-106-103(124-65-78-38-24-11-25-39-78)101(123-64-77-36-22-10-23-37-77)96(120-61-74-30-16-7-17-31-74)91(130-106)66-118-59-72-26-12-5-13-27-72/h5-55,87-103,106H,56-68H2,1-4H3/t87-,88?,89+,90-,91?,92?,93+,94-,95-,96-,97?,98?,99-,100+,101-,102+,103?,106+/m1/s1.
What are the key properties of methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate?
methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate has a molecular weight of 1817.07 g/mol, XLogP of 17.24, 41 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-2,3,4-triacetyloxy-5-[(1S)-3-[(2S,3R)-2-[4-[4-[[(2R,4S,5R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfonyl]phenyl]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 89208689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).