[(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

C78H84O28 — CID 102592746

IUPAC[(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
SMILESCOc1ccc(O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](O[C@@H]3OC[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(=O)CCC(C)=O)[C@H](OC(C)=O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C78H84O28/c1-44(79)34-39-60(84)101-70-67(97-50(7)83)63(95-48(5)81)58(42-89-47(4)80)99-78(70)100-59-43-92-75(105-65-61(90-40-51-24-14-9-15-25-51)45(2)93-76(98-57-37-35-56(88-8)36-38-57)68(65)91-41-52-26-16-10-17-27-52)69(64(59)96-49(6)82)106-77-71(104-74(87)55-32-22-13-23-33-55)66(103-73(86)54-30-20-12-21-31-54)62(46(3)94-77)102-72(85)53-28-18-11-19-29-53/h9-33,35-38,45-46,58-59,61-71,75-78H,34,39-43H2,1-8H3/t45-,46-,58-,59-,61-,62-,63+,64+,65+,66+,67+,68-,69-,70-,71-,75+,76+,77+,78+/m1/s1
InChIKeyCBBHAYVYFXCKGN-WWDGOOQESA-N
MW1469.50 g/mol
LogP8.29
Rot. Bonds30

About [(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

[(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 (PubChem CID 102592746) has the molecular formula C78H84O28 and a molecular weight of 1469.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102592746
Molecular FormulaC78H84O28
Molecular Weight1469.50 g/mol
Exact Mass1468.51
IUPAC Name[(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
SMILESCOc1ccc(O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](O[C@@H]3OC[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(=O)CCC(C)=O)[C@H](OC(C)=O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C78H84O28/c1-44(79)34-39-60(84)101-70-67(97-50(7)83)63(95-48(5)81)58(42-89-47(4)80)99-78(70)100-59-43-92-75(105-65-61(90-40-51-24-14-9-15-25-51)45(2)93-76(98-57-37-35-56(88-8)36-38-57)68(65)91-41-52-26-16-10-17-27-52)69(64(59)96-49(6)82)106-77-71(104-74(87)55-32-22-13-23-33-55)66(103-73(86)54-30-20-12-21-31-54)62(46(3)94-77)102-72(85)53-28-18-11-19-29-53/h9-33,35-38,45-46,58-59,61-71,75-78H,34,39-43H2,1-8H3/t45-,46-,58-,59-,61-,62-,63+,64+,65+,66+,67+,68-,69-,70-,71-,75+,76+,77+,78+/m1/s1
InChIKeyCBBHAYVYFXCKGN-WWDGOOQESA-N
XLogP8.29
TPSA329.00 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.50
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [(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 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,3R,4R,5S,6S)-4-[(2R,3R,4S,5S,6R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methoxyphenoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 170858234
[(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
[(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
[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 177402689
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 102389812
[(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
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-2-methyloxan-3-yl] benzoate
CID 15173442
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-2-methyl-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-3-yl] benzoate
CID 72707758
[8-[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
CID 172642785
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](O[C@@H]3OC[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(=O)CCC(C)=O)[C@H](OC(C)=O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(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?
The InChIKey is CBBHAYVYFXCKGN-WWDGOOQESA-N. The full InChI is InChI=1S/C78H84O28/c1-44(79)34-39-60(84)101-70-67(97-50(7)83)63(95-48(5)81)58(42-89-47(4)80)99-78(70)100-59-43-92-75(105-65-61(90-40-51-24-14-9-15-25-51)45(2)93-76(98-57-37-35-56(88-8)36-38-57)68(65)91-41-52-26-16-10-17-27-52)69(64(59)96-49(6)82)106-77-71(104-74(87)55-32-22-13-23-33-55)66(103-73(86)54-30-20-12-21-31-54)62(46(3)94-77)102-72(85)53-28-18-11-19-29-53/h9-33,35-38,45-46,58-59,61-71,75-78H,34,39-43H2,1-8H3/t45-,46-,58-,59-,61-,62-,63+,64+,65+,66+,67+,68-,69-,70-,71-,75+,76+,77+,78+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1469.50 g/mol, XLogP of 8.29, 30 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102592746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).