[(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

C35H44O13S — CID 173472292

IUPAC[(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
SMILESCOCOc1cc(OCC(O)COS(C)(=O)=O)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)C1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C35H44O13S/c1-22-15-16-28(46-33(37)24-11-8-7-9-12-24)32-29(47-35(3,4)48-32)14-10-13-25-17-27(42-19-26(36)20-44-49(6,39)40)18-30(43-21-41-5)31(25)34(38)45-23(22)2/h7-13,15-18,22-23,26,28-29,32,36H,14,19-21H2,1-6H3/b13-10?,16-15-/t22-,23+,26?,28?,29+,32?/m1/s1
InChIKeySJGYHHULHDFBKL-NGYOGFOYSA-N
MW704.79 g/mol
LogP4.29
Rot. Bonds11

About [(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

[(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (PubChem CID 173472292) has the molecular formula C35H44O13S and a molecular weight of 704.79 g/mol. Its IUPAC name is [(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

Molecular Properties

Compound Name[(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
PubChem CID173472292
Molecular FormulaC35H44O13S
Molecular Weight704.79 g/mol
Exact Mass704.25
IUPAC Name[(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
SMILESCOCOc1cc(OCC(O)COS(C)(=O)=O)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)C1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C35H44O13S/c1-22-15-16-28(46-33(37)24-11-8-7-9-12-24)32-29(47-35(3,4)48-32)14-10-13-25-17-27(42-19-26(36)20-44-49(6,39)40)18-30(43-21-41-5)31(25)34(38)45-23(22)2/h7-13,15-18,22-23,26,28-29,32,36H,14,19-21H2,1-6H3/b13-10?,16-15-/t22-,23+,26?,28?,29+,32?/m1/s1
InChIKeySJGYHHULHDFBKL-NGYOGFOYSA-N
XLogP4.29
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.79
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-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 [(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?
The IUPAC name of [(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (CID 173472292) is [(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.
What is the SMILES notation for [(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?
The canonical SMILES for [(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is COCOc1cc(OCC(O)COS(C)(=O)=O)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)C1OC(C)(C)O[C@H]1CC=C2.
What is the InChIKey of [(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?
The InChIKey is SJGYHHULHDFBKL-NGYOGFOYSA-N. The full InChI is InChI=1S/C35H44O13S/c1-22-15-16-28(46-33(37)24-11-8-7-9-12-24)32-29(47-35(3,4)48-32)14-10-13-25-17-27(42-19-26(36)20-44-49(6,39)40)18-30(43-21-41-5)31(25)34(38)45-23(22)2/h7-13,15-18,22-23,26,28-29,32,36H,14,19-21H2,1-6H3/b13-10?,16-15-/t22-,23+,26?,28?,29+,32?/m1/s1.
What are the key properties of [(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?
[(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate has a molecular weight of 704.79 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,11Z,13R,14S)-20-(2-hydroxy-3-methylsulfonyloxypropoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is sourced from PubChem (CID 173472292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).