[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

C43H52O13S — CID 122546501

IUPAC[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=C1[C@@H](C[C@@H]2O[C@H](C[C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCO)C[C@@]1(C)OC(=O)COC
InChIInChI=1S/C43H52O13S/c1-29-36(53-32(19-14-22-44)25-43(29,2)56-39(45)27-50-3)24-37-35(28-57(48,49)34-20-12-7-13-21-34)40(51-4)38(55-37)23-33(54-42(47)31-17-10-6-11-18-31)26-52-41(46)30-15-8-5-9-16-30/h5-13,15-18,20-21,32-33,35-38,40,44H,1,14,19,22-28H2,2-4H3/t32-,33-,35-,36+,37-,38+,40+,43+/m0/s1
InChIKeyMVONCGDNBLSTPA-WYJUWNOBSA-N
MW808.94 g/mol
LogP5.16
Rot. Bonds19

About [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (PubChem CID 122546501) has the molecular formula C43H52O13S and a molecular weight of 808.94 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
PubChem CID122546501
Molecular FormulaC43H52O13S
Molecular Weight808.94 g/mol
Exact Mass808.31
IUPAC Name[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=C1[C@@H](C[C@@H]2O[C@H](C[C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCO)C[C@@]1(C)OC(=O)COC
InChIInChI=1S/C43H52O13S/c1-29-36(53-32(19-14-22-44)25-43(29,2)56-39(45)27-50-3)24-37-35(28-57(48,49)34-20-12-7-13-21-34)40(51-4)38(55-37)23-33(54-42(47)31-17-10-6-11-18-31)26-52-41(46)30-15-8-5-9-16-30/h5-13,15-18,20-21,32-33,35-38,40,44H,1,14,19,22-28H2,2-4H3/t32-,33-,35-,36+,37-,38+,40+,43+/m0/s1
InChIKeyMVONCGDNBLSTPA-WYJUWNOBSA-N
XLogP5.16
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] 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)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The IUPAC name of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (CID 122546501) is [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.
What is the SMILES notation for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The canonical SMILES for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is C=C1[C@@H](C[C@@H]2O[C@H](C[C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCCO)C[C@@]1(C)OC(=O)COC.
What is the InChIKey of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The InChIKey is MVONCGDNBLSTPA-WYJUWNOBSA-N. The full InChI is InChI=1S/C43H52O13S/c1-29-36(53-32(19-14-22-44)25-43(29,2)56-39(45)27-50-3)24-37-35(28-57(48,49)34-20-12-7-13-21-34)40(51-4)38(55-37)23-33(54-42(47)31-17-10-6-11-18-31)26-52-41(46)30-15-8-5-9-16-30/h5-13,15-18,20-21,32-33,35-38,40,44H,1,14,19,22-28H2,2-4H3/t32-,33-,35-,36+,37-,38+,40+,43+/m0/s1.
What are the key properties of [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate has a molecular weight of 808.94 g/mol, XLogP of 5.16, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-(2-methoxyacetyl)oxy-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 122546501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).