[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate

C41H52N4O6S2 — CID 86581787

IUPAC[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CNc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C41H52N4O6S2/c1-8-39(6)22-34(40(7)25(2)16-18-41(28(5)37(39)48)19-17-33(46)36(40)41)51-35(47)24-52-31-11-9-10-29(21-31)23-42-30-12-14-32(15-13-30)53(49,50)45-38-43-26(3)20-27(4)44-38/h8-15,20-21,25,28,34,36-37,42,48H,1,16-19,22-24H2,2-7H3,(H,43,44,45)/t25-,28+,34-,36+,37+,39-,40+,41+/m1/s1
InChIKeySRFWFVIINBOIHR-QFZDYEKJSA-N
MW761.02 g/mol
LogP7.50
Rot. Bonds11

About [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate

[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate (PubChem CID 86581787) has the molecular formula C41H52N4O6S2 and a molecular weight of 761.02 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate
PubChem CID86581787
Molecular FormulaC41H52N4O6S2
Molecular Weight761.02 g/mol
Exact Mass760.33
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CNc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C41H52N4O6S2/c1-8-39(6)22-34(40(7)25(2)16-18-41(28(5)37(39)48)19-17-33(46)36(40)41)51-35(47)24-52-31-11-9-10-29(21-31)23-42-30-12-14-32(15-13-30)53(49,50)45-38-43-26(3)20-27(4)44-38/h8-15,20-21,25,28,34,36-37,42,48H,1,16-19,22-24H2,2-7H3,(H,43,44,45)/t25-,28+,34-,36+,37+,39-,40+,41+/m1/s1
InChIKeySRFWFVIINBOIHR-QFZDYEKJSA-N
XLogP7.50
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.02
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate (CID 86581787) is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CNc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate?
The InChIKey is SRFWFVIINBOIHR-QFZDYEKJSA-N. The full InChI is InChI=1S/C41H52N4O6S2/c1-8-39(6)22-34(40(7)25(2)16-18-41(28(5)37(39)48)19-17-33(46)36(40)41)51-35(47)24-52-31-11-9-10-29(21-31)23-42-30-12-14-32(15-13-30)53(49,50)45-38-43-26(3)20-27(4)44-38/h8-15,20-21,25,28,34,36-37,42,48H,1,16-19,22-24H2,2-7H3,(H,43,44,45)/t25-,28+,34-,36+,37+,39-,40+,41+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate?
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate has a molecular weight of 761.02 g/mol, XLogP of 7.50, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 86581787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).