[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate

C71H97Cl3N2O36 — CID 132555692

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
SMILESCCCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)[C@H]3NC(=O)C(Cl)(Cl)Cl)[C@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C71H97Cl3N2O36/c1-18-19-23-26-91-63-47(75-32(4)77)54(110-65-59(103-40(12)85)56(101-38(10)83)49(30(2)95-65)97-34(6)79)52(45(106-63)28-93-62(88)43-24-21-20-22-25-43)109-67-61(105-42(14)87)58(53(100-37(9)82)46(108-67)29-94-69(90)70(15,16)17)112-64-48(76-68(89)71(72,73)74)55(51(99-36(8)81)44(107-64)27-92-33(5)78)111-66-60(104-41(13)86)57(102-39(11)84)50(31(3)96-66)98-35(7)80/h20-22,24-25,30-31,44-61,63-67H,18-19,23,26-29H2,1-17H3,(H,75,77)(H,76,89)/t30-,31-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54+,55+,56+,57+,58-,59-,60-,61+,63+,64-,65-,66-,67-/m0/s1
InChIKeyQCRQKZRXVOBCHU-ZJZGGCLVSA-N
MW1660.89 g/mol
LogP3.15
Rot. Bonds31

About [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 132555692) has the molecular formula C71H97Cl3N2O36 and a molecular weight of 1660.89 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID132555692
Molecular FormulaC71H97Cl3N2O36
Molecular Weight1660.89 g/mol
Exact Mass1658.49
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
SMILESCCCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)[C@H]3NC(=O)C(Cl)(Cl)Cl)[C@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C71H97Cl3N2O36/c1-18-19-23-26-91-63-47(75-32(4)77)54(110-65-59(103-40(12)85)56(101-38(10)83)49(30(2)95-65)97-34(6)79)52(45(106-63)28-93-62(88)43-24-21-20-22-25-43)109-67-61(105-42(14)87)58(53(100-37(9)82)46(108-67)29-94-69(90)70(15,16)17)112-64-48(76-68(89)71(72,73)74)55(51(99-36(8)81)44(107-64)27-92-33(5)78)111-66-60(104-41(13)86)57(102-39(11)84)50(31(3)96-66)98-35(7)80/h20-22,24-25,30-31,44-61,63-67H,18-19,23,26-29H2,1-17H3,(H,75,77)(H,76,89)/t30-,31-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54+,55+,56+,57+,58-,59-,60-,61+,63+,64-,65-,66-,67-/m0/s1
InChIKeyQCRQKZRXVOBCHU-ZJZGGCLVSA-N
XLogP3.15
TPSA466.10 Ų
H-Bond Donors2
H-Bond Acceptors36
Rotatable Bonds31
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001660.89
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-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

[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-hydroxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-pentoxyoxan-2-yl]methyl benzoate
CID 132555682
[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 102303687
[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 122394304
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate
CID 22813379
[(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
[(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate
CID 137350435
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
CID 71618606
[6-[5-acetamido-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 162932278
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-5-acetyloxy-3,4-dibenzoyloxy-6-methyloxan-2-yl]oxy-3,5-dibenzoyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 10772324
[(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,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 132555692) is [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate is CCCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)[C@H]3NC(=O)C(Cl)(Cl)Cl)[C@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is QCRQKZRXVOBCHU-ZJZGGCLVSA-N. The full InChI is InChI=1S/C71H97Cl3N2O36/c1-18-19-23-26-91-63-47(75-32(4)77)54(110-65-59(103-40(12)85)56(101-38(10)83)49(30(2)95-65)97-34(6)79)52(45(106-63)28-93-62(88)43-24-21-20-22-25-43)109-67-61(105-42(14)87)58(53(100-37(9)82)46(108-67)29-94-69(90)70(15,16)17)112-64-48(76-68(89)71(72,73)74)55(51(99-36(8)81)44(107-64)27-92-33(5)78)111-66-60(104-41(13)86)57(102-39(11)84)50(31(3)96-66)98-35(7)80/h20-22,24-25,30-31,44-61,63-67H,18-19,23,26-29H2,1-17H3,(H,75,77)(H,76,89)/t30-,31-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54+,55+,56+,57+,58-,59-,60-,61+,63+,64-,65-,66-,67-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate?
[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1660.89 g/mol, XLogP of 3.15, 31 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-6-pentoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 132555692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).