[(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

C38H49F3N2O8S — CID 122692747

IUPAC[(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCc1ccc(S(=O)(=O)OCC(=O)O[C@@H]2C[C@](C)(CCNc3ccc(CNC(=O)C(F)(F)F)cc3)[C@@H](O)[C@H](C)[C@]34CCC(=O)[C@H]3[C@@]2(C)[C@H](C)CC4)cc1
InChIInChI=1S/C38H49F3N2O8S/c1-23-6-12-28(13-7-23)52(48,49)50-22-31(45)51-30-20-35(4,18-19-42-27-10-8-26(9-11-27)21-43-34(47)38(39,40)41)33(46)25(3)37-16-14-24(2)36(30,5)32(37)29(44)15-17-37/h6-13,24-25,30,32-33,42,46H,14-22H2,1-5H3,(H,43,47)/t24-,25+,30-,32+,33+,35+,36+,37+/m1/s1
InChIKeyYWGSDDMDHIKSOZ-KOPLMFRGSA-N
MW750.88 g/mol
LogP6.10
Rot. Bonds11

About [(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

[(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 122692747) has the molecular formula C38H49F3N2O8S and a molecular weight of 750.88 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID122692747
Molecular FormulaC38H49F3N2O8S
Molecular Weight750.88 g/mol
Exact Mass750.32
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCc1ccc(S(=O)(=O)OCC(=O)O[C@@H]2C[C@](C)(CCNc3ccc(CNC(=O)C(F)(F)F)cc3)[C@@H](O)[C@H](C)[C@]34CCC(=O)[C@H]3[C@@]2(C)[C@H](C)CC4)cc1
InChIInChI=1S/C38H49F3N2O8S/c1-23-6-12-28(13-7-23)52(48,49)50-22-31(45)51-30-20-35(4,18-19-42-27-10-8-26(9-11-27)21-43-34(47)38(39,40)41)33(46)25(3)37-16-14-24(2)36(30,5)32(37)29(44)15-17-37/h6-13,24-25,30,32-33,42,46H,14-22H2,1-5H3,(H,43,47)/t24-,25+,30-,32+,33+,35+,36+,37+/m1/s1
InChIKeyYWGSDDMDHIKSOZ-KOPLMFRGSA-N
XLogP6.10
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.88
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (CID 122692747) is [(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is Cc1ccc(S(=O)(=O)OCC(=O)O[C@@H]2C[C@](C)(CCNc3ccc(CNC(=O)C(F)(F)F)cc3)[C@@H](O)[C@H](C)[C@]34CCC(=O)[C@H]3[C@@]2(C)[C@H](C)CC4)cc1.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is YWGSDDMDHIKSOZ-KOPLMFRGSA-N. The full InChI is InChI=1S/C38H49F3N2O8S/c1-23-6-12-28(13-7-23)52(48,49)50-22-31(45)51-30-20-35(4,18-19-42-27-10-8-26(9-11-27)21-43-34(47)38(39,40)41)33(46)25(3)37-16-14-24(2)36(30,5)32(37)29(44)15-17-37/h6-13,24-25,30,32-33,42,46H,14-22H2,1-5H3,(H,43,47)/t24-,25+,30-,32+,33+,35+,36+,37+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
[(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 750.88 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 122692747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).