[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate

C83H96O29 — CID 10877024

IUPAC[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate
SMILESCC(=O)OC1CO[C@@H](O[C@H]2[C@@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](O)[C@H](O[C@@H]4[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)O[C@H](C)[C@H]4OCc4ccccc4)O[C@@H]3C)O[C@H](COC(=O)c3ccccc3)[C@@H](O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]2OCc2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C83H96O29/c1-47-65(92-40-56-28-16-10-17-29-56)72(74(95-43-59-34-22-13-23-35-59)80(100-47)97-44-60-36-24-14-25-37-60)111-79-64(90)70(93-41-57-30-18-11-19-31-57)66(48(2)99-79)109-83-76(112-81-75(106-54(8)88)69(104-52(6)86)62(46-98-81)102-50(4)84)71(94-42-58-32-20-12-21-33-58)68(63(108-83)45-96-78(91)61-38-26-15-27-39-61)110-82-77(107-55(9)89)73(105-53(7)87)67(49(3)101-82)103-51(5)85/h10-39,47-49,62-77,79-83,90H,40-46H2,1-9H3/t47-,48-,49-,62?,63-,64-,65-,66-,67+,68-,69+,70-,71+,72+,73+,74-,75-,76-,77-,79+,80-,81+,82+,83-/m1/s1
InChIKeyVGXCMHLNFFPFRT-JZLYAIFOSA-N
MW1557.65 g/mol
LogP8.21
Rot. Bonds32

About [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 10877024) has the molecular formula C83H96O29 and a molecular weight of 1557.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID10877024
Molecular FormulaC83H96O29
Molecular Weight1557.65 g/mol
Exact Mass1556.60
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate
SMILESCC(=O)OC1CO[C@@H](O[C@H]2[C@@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](O)[C@H](O[C@@H]4[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)O[C@H](C)[C@H]4OCc4ccccc4)O[C@@H]3C)O[C@H](COC(=O)c3ccccc3)[C@@H](O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]2OCc2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C83H96O29/c1-47-65(92-40-56-28-16-10-17-29-56)72(74(95-43-59-34-22-13-23-35-59)80(100-47)97-44-60-36-24-14-25-37-60)111-79-64(90)70(93-41-57-30-18-11-19-31-57)66(48(2)99-79)109-83-76(112-81-75(106-54(8)88)69(104-52(6)86)62(46-98-81)102-50(4)84)71(94-42-58-32-20-12-21-33-58)68(63(108-83)45-96-78(91)61-38-26-15-27-39-61)110-82-77(107-55(9)89)73(105-53(7)87)67(49(3)101-82)103-51(5)85/h10-39,47-49,62-77,79-83,90H,40-46H2,1-9H3/t47-,48-,49-,62?,63-,64-,65-,66-,67+,68-,69+,70-,71+,72+,73+,74-,75-,76-,77-,79+,80-,81+,82+,83-/m1/s1
InChIKeyVGXCMHLNFFPFRT-JZLYAIFOSA-N
XLogP8.21
TPSA333.55 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001557.65
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,4R,5R,6S)-4-benzoyloxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate
CID 72707757
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134831063
[4,5-dibenzoyloxy-6-methyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 21020160
[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 140517971
[(2R,3S,4S,5R,6S)-6-[(2S,3S,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-5-acetyloxy-6-(methoxycarbonyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-methyl-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102502438
[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R)-4-acetyloxy-5-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-[(2S,3R,4S,5R,6R)-2-(4-methoxyphenoxy)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
CID 102592746
[6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 76508220
[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 132527544
[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297
[(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 10418295
6-methyl-2-[6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxy-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 163088861

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 10877024) is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate is CC(=O)OC1CO[C@@H](O[C@H]2[C@@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](O)[C@H](O[C@@H]4[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)O[C@H](C)[C@H]4OCc4ccccc4)O[C@@H]3C)O[C@H](COC(=O)c3ccccc3)[C@@H](O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]2OCc2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is VGXCMHLNFFPFRT-JZLYAIFOSA-N. The full InChI is InChI=1S/C83H96O29/c1-47-65(92-40-56-28-16-10-17-29-56)72(74(95-43-59-34-22-13-23-35-59)80(100-47)97-44-60-36-24-14-25-37-60)111-79-64(90)70(93-41-57-30-18-11-19-31-57)66(48(2)99-79)109-83-76(112-81-75(106-54(8)88)69(104-52(6)86)62(46-98-81)102-50(4)84)71(94-42-58-32-20-12-21-33-58)68(63(108-83)45-96-78(91)61-38-26-15-27-39-61)110-82-77(107-55(9)89)73(105-53(7)87)67(49(3)101-82)103-51(5)85/h10-39,47-49,62-77,79-83,90H,40-46H2,1-9H3/t47-,48-,49-,62?,63-,64-,65-,66-,67+,68-,69+,70-,71+,72+,73+,74-,75-,76-,77-,79+,80-,81+,82+,83-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1557.65 g/mol, XLogP of 8.21, 32 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 10877024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).