[(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C72H95Cl3FNO17 — CID 162160139

IUPAC[(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCCC1O[C@@H](OCC2O[C@H](F)C(O[C@@H]3OC(CC)[C@@H](O[C@@H]4OC(COCc5ccccc5)[C@H](C)[C@H](C)C4OC(=O)c4ccccc4)[C@H](C)C3NC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)[C@@H]2C)C(C)[C@@H](C)[C@@H]1O[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C72H95Cl3FNO17/c1-12-53-59(92-69-62(90-65(78)51-30-22-16-23-31-51)44(7)41(4)55(88-69)36-81-34-49-26-18-14-19-27-49)46(9)47(10)67(86-53)83-38-57-40(3)43(6)61(64(76)85-57)94-68-58(77-71(80)84-39-72(73,74)75)48(11)60(54(13-2)87-68)93-70-63(91-66(79)52-32-24-17-25-33-52)45(8)42(5)56(89-70)37-82-35-50-28-20-15-21-29-50/h14-33,40-48,53-64,67-70H,12-13,34-39H2,1-11H3,(H,77,80)/t40-,41+,42+,43-,44-,45-,46+,47?,48+,53?,54?,55?,56?,57?,58?,59-,60-,61?,62?,63?,64-,67+,68-,69-,70-/m0/s1
InChIKeyAAPHXBJYDMXVTL-XZDHSMFFSA-N
MW1371.90 g/mol
LogP13.65
Rot. Bonds25

About [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 162160139) has the molecular formula C72H95Cl3FNO17 and a molecular weight of 1371.90 g/mol. Its IUPAC name is [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID162160139
Molecular FormulaC72H95Cl3FNO17
Molecular Weight1371.90 g/mol
Exact Mass1369.56
IUPAC Name[(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCCC1O[C@@H](OCC2O[C@H](F)C(O[C@@H]3OC(CC)[C@@H](O[C@@H]4OC(COCc5ccccc5)[C@H](C)[C@H](C)C4OC(=O)c4ccccc4)[C@H](C)C3NC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)[C@@H]2C)C(C)[C@@H](C)[C@@H]1O[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C72H95Cl3FNO17/c1-12-53-59(92-69-62(90-65(78)51-30-22-16-23-31-51)44(7)41(4)55(88-69)36-81-34-49-26-18-14-19-27-49)46(9)47(10)67(86-53)83-38-57-40(3)43(6)61(64(76)85-57)94-68-58(77-71(80)84-39-72(73,74)75)48(11)60(54(13-2)87-68)93-70-63(91-66(79)52-32-24-17-25-33-52)45(8)42(5)56(89-70)37-82-35-50-28-20-15-21-29-50/h14-33,40-48,53-64,67-70H,12-13,34-39H2,1-11H3,(H,77,80)/t40-,41+,42+,43-,44-,45-,46+,47?,48+,53?,54?,55?,56?,57?,58?,59-,60-,61?,62?,63?,64-,67+,68-,69-,70-/m0/s1
InChIKeyAAPHXBJYDMXVTL-XZDHSMFFSA-N
XLogP13.65
TPSA192.46 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001371.90
LogP ≤ 513.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 162160139) is [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is CCC1O[C@@H](OCC2O[C@H](F)C(O[C@@H]3OC(CC)[C@@H](O[C@@H]4OC(COCc5ccccc5)[C@H](C)[C@H](C)C4OC(=O)c4ccccc4)[C@H](C)C3NC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)[C@@H]2C)C(C)[C@@H](C)[C@@H]1O[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is AAPHXBJYDMXVTL-XZDHSMFFSA-N. The full InChI is InChI=1S/C72H95Cl3FNO17/c1-12-53-59(92-69-62(90-65(78)51-30-22-16-23-31-51)44(7)41(4)55(88-69)36-81-34-49-26-18-14-19-27-49)46(9)47(10)67(86-53)83-38-57-40(3)43(6)61(64(76)85-57)94-68-58(77-71(80)84-39-72(73,74)75)48(11)60(54(13-2)87-68)93-70-63(91-66(79)52-32-24-17-25-33-52)45(8)42(5)56(89-70)37-82-35-50-28-20-15-21-29-50/h14-33,40-48,53-64,67-70H,12-13,34-39H2,1-11H3,(H,77,80)/t40-,41+,42+,43-,44-,45-,46+,47?,48+,53?,54?,55?,56?,57?,58?,59-,60-,61?,62?,63?,64-,67+,68-,69-,70-/m0/s1.
What are the key properties of [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 1371.90 g/mol, XLogP of 13.65, 25 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 162160139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).