[(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate

C111H112FNO22 — CID 140560786

IUPAC[(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(OCc2ccccc2)[C@@H](F)OC(CO[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2O[C@H]2OC(CO[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3N3C(=O)c4ccccc4C3=O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C111H112FNO22/c1-76(114)130-102-98(122-66-82-47-23-7-24-48-82)92(131-106(112)103(102)126-70-86-55-31-11-32-56-86)74-129-110-105(101(125-69-85-53-29-10-30-54-85)96(120-64-80-43-19-5-20-44-80)91(133-110)73-118-62-78-39-15-3-16-40-78)135-111-104(127-71-87-57-33-12-34-58-87)100(124-68-84-51-27-9-28-52-84)97(121-65-81-45-21-6-22-46-81)93(134-111)75-128-109-94(113-107(115)88-59-35-36-60-89(88)108(113)116)99(123-67-83-49-25-8-26-50-83)95(119-63-79-41-17-4-18-42-79)90(132-109)72-117-61-77-37-13-2-14-38-77/h2-60,90-106,109-111H,61-75H2,1H3/t90?,91?,92?,93?,94?,95-,96-,97-,98-,99-,100+,101+,102+,103?,104?,105?,106+,109-,110+,111-/m1/s1
InChIKeyONFPTWPOSXDSPB-FKIKHWORSA-N
MW1831.10 g/mol
LogP17.57
Rot. Bonds45

About [(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate

[(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate (PubChem CID 140560786) has the molecular formula C111H112FNO22 and a molecular weight of 1831.10 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
PubChem CID140560786
Molecular FormulaC111H112FNO22
Molecular Weight1831.10 g/mol
Exact Mass1829.77
IUPAC Name[(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(OCc2ccccc2)[C@@H](F)OC(CO[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2O[C@H]2OC(CO[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3N3C(=O)c4ccccc4C3=O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C111H112FNO22/c1-76(114)130-102-98(122-66-82-47-23-7-24-48-82)92(131-106(112)103(102)126-70-86-55-31-11-32-56-86)74-129-110-105(101(125-69-85-53-29-10-30-54-85)96(120-64-80-43-19-5-20-44-80)91(133-110)73-118-62-78-39-15-3-16-40-78)135-111-104(127-71-87-57-33-12-34-58-87)100(124-68-84-51-27-9-28-52-84)97(121-65-81-45-21-6-22-46-81)93(134-111)75-128-109-94(113-107(115)88-59-35-36-60-89(88)108(113)116)99(123-67-83-49-25-8-26-50-83)95(119-63-79-41-17-4-18-42-79)90(132-109)72-117-61-77-37-13-2-14-38-77/h2-60,90-106,109-111H,61-75H2,1H3/t90?,91?,92?,93?,94?,95-,96-,97-,98-,99-,100+,101+,102+,103?,104?,105?,106+,109-,110+,111-/m1/s1
InChIKeyONFPTWPOSXDSPB-FKIKHWORSA-N
XLogP17.57
TPSA229.82 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001831.10
LogP ≤ 517.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate with MolForge

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

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Related Compounds

methyl (4aR,6R,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-6-[4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxycyclohexyl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
CID 134140925
allyl O-(3,4,6-tri-O-benzyl-2-deoxy-2-phthalimido-beta-Glup)(1-4)-O-(3,6-di-O-allyl-2-O-benzyl-beta-Manp)(1-4)-O-3,6-di-O-benzyl-2-deoxy-2-phthalimido-beta-Glup(1-4)-3-O-benzyl-2-deoxy-6-O-4-methoxyphenyl-2-phthalimido-beta-Glup
CID 16131377
[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 134878600
[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-bis[(2-chloroacetyl)oxy]-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134937115
[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 134938319
[5-(1,3-Dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 134998686
[5-(1,3-Dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-[5-(1,3-dioxoisoindol-2-yl)-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 134998688
Allyl 3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-beta-D-glucopyranoside
CID 11374928
2-[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 15089238
3,6-di-O-benzyl-2-deoxy-2-phthalimido-d-glucopyranose
CID 15127032
[(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 44663262
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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate?
The IUPAC name of [(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate (CID 140560786) is [(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate.
What is the SMILES notation for [(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate?
The canonical SMILES for [(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate is CC(=O)O[C@@H]1C(OCc2ccccc2)[C@@H](F)OC(CO[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2O[C@H]2OC(CO[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3N3C(=O)c4ccccc4C3=O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate?
The InChIKey is ONFPTWPOSXDSPB-FKIKHWORSA-N. The full InChI is InChI=1S/C111H112FNO22/c1-76(114)130-102-98(122-66-82-47-23-7-24-48-82)92(131-106(112)103(102)126-70-86-55-31-11-32-56-86)74-129-110-105(101(125-69-85-53-29-10-30-54-85)96(120-64-80-43-19-5-20-44-80)91(133-110)73-118-62-78-39-15-3-16-40-78)135-111-104(127-71-87-57-33-12-34-58-87)100(124-68-84-51-27-9-28-52-84)97(121-65-81-45-21-6-22-46-81)93(134-111)75-128-109-94(113-107(115)88-59-35-36-60-89(88)108(113)116)99(123-67-83-49-25-8-26-50-83)95(119-63-79-41-17-4-18-42-79)90(132-109)72-117-61-77-37-13-2-14-38-77/h2-60,90-106,109-111H,61-75H2,1H3/t90?,91?,92?,93?,94?,95-,96-,97-,98-,99-,100+,101+,102+,103?,104?,105?,106+,109-,110+,111-/m1/s1.
What are the key properties of [(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate?
[(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate has a molecular weight of 1831.10 g/mol, XLogP of 17.57, 45 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-2-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-(1,3-dioxoisoindol-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-6-fluoro-3,5-bis(phenylmethoxy)oxan-4-yl] acetate is sourced from PubChem (CID 140560786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).