[(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

C47H65Cl3N2O22 — CID 132555682

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-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
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]3NC(=O)C(Cl)(Cl)Cl)[C@H]2OC(C)=O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C47H65Cl3N2O22/c1-10-11-15-18-63-41-31(51-22(2)53)33(58)36(29(70-41)20-65-40(60)27-16-13-12-14-17-27)73-43-39(69-26(6)57)38(37(68-25(5)56)30(72-43)21-66-45(62)46(7,8)9)74-42-32(52-44(61)47(48,49)50)34(59)35(67-24(4)55)28(71-42)19-64-23(3)54/h12-14,16-17,28-39,41-43,58-59H,10-11,15,18-21H2,1-9H3,(H,51,53)(H,52,61)/t28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39-,41-,42+,43+/m1/s1
InChIKeyTWSMBZQSBCINHM-AAWXSLNESA-N
MW1116.39 g/mol
LogP2.02
Rot. Bonds21

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-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

[(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 (PubChem CID 132555682) has the molecular formula C47H65Cl3N2O22 and a molecular weight of 1116.39 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-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.

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-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
PubChem CID132555682
Molecular FormulaC47H65Cl3N2O22
Molecular Weight1116.39 g/mol
Exact Mass1114.31
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-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
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]3NC(=O)C(Cl)(Cl)Cl)[C@H]2OC(C)=O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C47H65Cl3N2O22/c1-10-11-15-18-63-41-31(51-22(2)53)33(58)36(29(70-41)20-65-40(60)27-16-13-12-14-17-27)73-43-39(69-26(6)57)38(37(68-25(5)56)30(72-43)21-66-45(62)46(7,8)9)74-42-32(52-44(61)47(48,49)50)34(59)35(67-24(4)55)28(71-42)19-64-23(3)54/h12-14,16-17,28-39,41-43,58-59H,10-11,15,18-21H2,1-9H3,(H,51,53)(H,52,61)/t28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39-,41-,42+,43+/m1/s1
InChIKeyTWSMBZQSBCINHM-AAWXSLNESA-N
XLogP2.02
TPSA311.84 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.39
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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-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 with MolForge

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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-[(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
[(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
[(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
[(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,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 102375652
[(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,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(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
[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate
CID 59253377
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(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

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-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?
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-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) 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-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.
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-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?
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-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 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]3NC(=O)C(Cl)(Cl)Cl)[C@H]2OC(C)=O)[C@H](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-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?
The InChIKey is TWSMBZQSBCINHM-AAWXSLNESA-N. The full InChI is InChI=1S/C47H65Cl3N2O22/c1-10-11-15-18-63-41-31(51-22(2)53)33(58)36(29(70-41)20-65-40(60)27-16-13-12-14-17-27)73-43-39(69-26(6)57)38(37(68-25(5)56)30(72-43)21-66-45(62)46(7,8)9)74-42-32(52-44(61)47(48,49)50)34(59)35(67-24(4)55)28(71-42)19-64-23(3)54/h12-14,16-17,28-39,41-43,58-59H,10-11,15,18-21H2,1-9H3,(H,51,53)(H,52,61)/t28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39-,41-,42+,43+/m1/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-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?
[(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 has a molecular weight of 1116.39 g/mol, XLogP of 2.02, 21 rotatable bonds, 4 hydrogen bond donors, and 22 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-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 is sourced from PubChem (CID 132555682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).