methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate

C86H120B4N2O32P2 — CID 90352844

IUPACmethyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate
SMILESCCCCO[C@@H](CO)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCCCCN(Cc3ccccc3)C(=O)OCc3ccccc3)(C(=O)OC)C[C@H]2OCCCC)[C@H](OC(C)=O)C(O[C@H]2O[C@@H]([C@H](COC(=O)c3ccccc3)OCCCC)[C@@H](O/B=B\P)C(OC(=O)c3ccccc3)C2O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2N)[C@@H]1O/B=B\P
InChIInChI=1S/C86H120B4N2O32P2/c1-11-14-41-103-60-45-86(83(100)102-10,109-44-31-21-30-40-92(46-56-32-22-17-23-33-56)84(101)108-48-57-34-24-18-25-35-57)122-70(64-51-110-85(8,9)121-64)66(60)116-81-76(113-55(7)97)73(74(123-87-89-125)67(117-81)61(47-93)104-42-15-12-2)119-82-77(120-80-65(91)71(112-54(6)96)69(111-53(5)95)63(114-80)50-106-52(4)94)72(115-79(99)59-38-28-20-29-39-59)75(124-88-90-126)68(118-82)62(105-43-16-13-3)49-107-78(98)58-36-26-19-27-37-58/h17-20,22-29,32-39,60-77,80-82,93H,11-16,21,30-31,40-51,91,125-126H2,1-10H3/t60-,61+,62+,63?,64-,65?,66-,67?,68+,69-,70?,71+,72?,73?,74-,75-,76-,77?,80-,81+,82-,86-/m1/s1
InChIKeyGQZGAUHZCIYJQG-QPTFLHOUSA-N
MW1799.08 g/mol
LogP7.30
Rot. Bonds48

About methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate

methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate (PubChem CID 90352844) has the molecular formula C86H120B4N2O32P2 and a molecular weight of 1799.08 g/mol. Its IUPAC name is methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate
PubChem CID90352844
Molecular FormulaC86H120B4N2O32P2
Molecular Weight1799.08 g/mol
Exact Mass1798.77
IUPAC Namemethyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate
SMILESCCCCO[C@@H](CO)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCCCCN(Cc3ccccc3)C(=O)OCc3ccccc3)(C(=O)OC)C[C@H]2OCCCC)[C@H](OC(C)=O)C(O[C@H]2O[C@@H]([C@H](COC(=O)c3ccccc3)OCCCC)[C@@H](O/B=B\P)C(OC(=O)c3ccccc3)C2O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2N)[C@@H]1O/B=B\P
InChIInChI=1S/C86H120B4N2O32P2/c1-11-14-41-103-60-45-86(83(100)102-10,109-44-31-21-30-40-92(46-56-32-22-17-23-33-56)84(101)108-48-57-34-24-18-25-35-57)122-70(64-51-110-85(8,9)121-64)66(60)116-81-76(113-55(7)97)73(74(123-87-89-125)67(117-81)61(47-93)104-42-15-12-2)119-82-77(120-80-65(91)71(112-54(6)96)69(111-53(5)95)63(114-80)50-106-52(4)94)72(115-79(99)59-38-28-20-29-39-59)75(124-88-90-126)68(118-82)62(105-43-16-13-3)49-107-78(98)58-36-26-19-27-37-58/h17-20,22-29,32-39,60-77,80-82,93H,11-16,21,30-31,40-51,91,125-126H2,1-10H3/t60-,61+,62+,63?,64-,65?,66-,67?,68+,69-,70?,71+,72?,73?,74-,75-,76-,77?,80-,81+,82-,86-/m1/s1
InChIKeyGQZGAUHZCIYJQG-QPTFLHOUSA-N
XLogP7.30
TPSA398.34 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds48
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001799.08
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate 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)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate
CID 89468819
CID 90352433
CID 90352433
CID 90352482
CID 90352482
CID 90352480
CID 90352480
CID 90352450
CID 90352450
benzyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-amino-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxy-6-phenylmethoxycarbonyloxan-2-yl]oxy-3-amino-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-6-[3-[benzyl(phenylmethoxycarbonyl)amino]propoxy]-4-phenylmethoxyoxane-2-carboxylate
CID 139255516
CID 159534077
CID 159534077
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 100993972
[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 171124224
[(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160938513
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102251619
methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
CID 51002857

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate (CID 90352844) is methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate is CCCCO[C@@H](CO)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCCCCN(Cc3ccccc3)C(=O)OCc3ccccc3)(C(=O)OC)C[C@H]2OCCCC)[C@H](OC(C)=O)C(O[C@H]2O[C@@H]([C@H](COC(=O)c3ccccc3)OCCCC)[C@@H](O/B=B\P)C(OC(=O)c3ccccc3)C2O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2N)[C@@H]1O/B=B\P.
What is the InChIKey of methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate?
The InChIKey is GQZGAUHZCIYJQG-QPTFLHOUSA-N. The full InChI is InChI=1S/C86H120B4N2O32P2/c1-11-14-41-103-60-45-86(83(100)102-10,109-44-31-21-30-40-92(46-56-32-22-17-23-33-56)84(101)108-48-57-34-24-18-25-35-57)122-70(64-51-110-85(8,9)121-64)66(60)116-81-76(113-55(7)97)73(74(123-87-89-125)67(117-81)61(47-93)104-42-15-12-2)119-82-77(120-80-65(91)71(112-54(6)96)69(111-53(5)95)63(114-80)50-106-52(4)94)72(115-79(99)59-38-28-20-29-39-59)75(124-88-90-126)68(118-82)62(105-43-16-13-3)49-107-78(98)58-36-26-19-27-37-58/h17-20,22-29,32-39,60-77,80-82,93H,11-16,21,30-31,40-51,91,125-126H2,1-10H3/t60-,61+,62+,63?,64-,65?,66-,67?,68+,69-,70?,71+,72?,73?,74-,75-,76-,77?,80-,81+,82-,86-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate?
methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate has a molecular weight of 1799.08 g/mol, XLogP of 7.30, 48 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-5-[(2R,3R,5R)-3-acetyloxy-4-[(2R,5R,6R)-4-benzoyloxy-6-[(1S)-2-benzoyloxy-1-butoxyethyl]-3-[(2R,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-6-[(1S)-1-butoxy-2-hydroxyethyl]-5-phosphanylboranylideneboranyloxyoxan-2-yl]oxy-2-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxane-2-carboxylate is sourced from PubChem (CID 90352844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).