[(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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]sulfanylacetate

C40H48N4O8S2 — CID 86582711

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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(OC)n4)cc3)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C40H48N4O8S2/c1-7-38(4)22-31(39(5)24(2)16-19-40(25(3)35(38)47)20-17-30(45)34(39)40)52-33(46)23-53-28-12-8-26(9-13-28)36(48)42-27-10-14-29(15-11-27)54(49,50)44-37-41-21-18-32(43-37)51-6/h7-15,18,21,24-25,31,34-35,47H,1,16-17,19-20,22-23H2,2-6H3,(H,42,48)(H,41,43,44)/t24-,25+,31-,34+,35+,38-,39+,40+/m1/s1
InChIKeySKACQDSSOMELIC-IGPYKWJASA-N
MW776.98 g/mol
LogP6.54
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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]sulfanylacetate (PubChem CID 86582711) has the molecular formula C40H48N4O8S2 and a molecular weight of 776.98 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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]sulfanylacetate
PubChem CID86582711
Molecular FormulaC40H48N4O8S2
Molecular Weight776.98 g/mol
Exact Mass776.29
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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(OC)n4)cc3)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C40H48N4O8S2/c1-7-38(4)22-31(39(5)24(2)16-19-40(25(3)35(38)47)20-17-30(45)34(39)40)52-33(46)23-53-28-12-8-26(9-13-28)36(48)42-27-10-14-29(15-11-27)54(49,50)44-37-41-21-18-32(43-37)51-6/h7-15,18,21,24-25,31,34-35,47H,1,16-17,19-20,22-23H2,2-6H3,(H,42,48)(H,41,43,44)/t24-,25+,31-,34+,35+,38-,39+,40+/m1/s1
InChIKeySKACQDSSOMELIC-IGPYKWJASA-N
XLogP6.54
TPSA173.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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-[4-[[4-(pyridin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]sulfanylacetate
CID 86582559
[(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
[(1R,2S,3R,4S,6S,7S,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 90661744
[(1R,2S,3R,4R,6S,7S,8S,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfonyloxyacetate
CID 126963495
ethyl 2-[2-[[(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]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate
CID 163409161
[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
CID 15954755
[(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-[1-[(2-ethylsulfanyl-3,4-dioxocyclobuten-1-yl)amino]-2-methylpropan-2-yl]sulfanylacetate
CID 72944067
[(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-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate
CID 73353350
[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-2-amino-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenyl]sulfanylacetate
CID 25160443
[(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-[[5-[(4-cyanophenyl)methyl]-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl]sulfanyl]acetate
CID 176752391
[(2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate
CID 46181545
[(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate
CID 56928818

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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]sulfanylacetate (CID 86582711) 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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(OC)n4)cc3)cc2)[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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]sulfanylacetate?
The InChIKey is SKACQDSSOMELIC-IGPYKWJASA-N. The full InChI is InChI=1S/C40H48N4O8S2/c1-7-38(4)22-31(39(5)24(2)16-19-40(25(3)35(38)47)20-17-30(45)34(39)40)52-33(46)23-53-28-12-8-26(9-13-28)36(48)42-27-10-14-29(15-11-27)54(49,50)44-37-41-21-18-32(43-37)51-6/h7-15,18,21,24-25,31,34-35,47H,1,16-17,19-20,22-23H2,2-6H3,(H,42,48)(H,41,43,44)/t24-,25+,31-,34+,35+,38-,39+,40+/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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]sulfanylacetate has a molecular weight of 776.98 g/mol, XLogP of 6.54, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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-[4-[[4-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]sulfanylacetate is sourced from PubChem (CID 86582711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).