[(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

C40H47N3O7S2 — CID 86582559

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-(pyridin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C40H47N3O7S2/c1-6-38(4)23-32(39(5)25(2)18-20-40(26(3)36(38)46)21-19-31(44)35(39)40)50-34(45)24-51-29-14-10-27(11-15-29)37(47)42-28-12-16-30(17-13-28)52(48,49)43-33-9-7-8-22-41-33/h6-17,22,25-26,32,35-36,46H,1,18-21,23-24H2,2-5H3,(H,41,43)(H,42,47)/t25-,26+,32-,35+,36+,38-,39+,40+/m1/s1
InChIKeyMKDUGVSEXJNKJN-TUGXVAIXSA-N
MW745.96 g/mol
LogP7.13
Rot. Bonds10

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-(pyridin-2-ylsulfamoyl)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-(pyridin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]sulfanylacetate (PubChem CID 86582559) has the molecular formula C40H47N3O7S2 and a molecular weight of 745.96 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-(pyridin-2-ylsulfamoyl)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-(pyridin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]sulfanylacetate
PubChem CID86582559
Molecular FormulaC40H47N3O7S2
Molecular Weight745.96 g/mol
Exact Mass745.29
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-(pyridin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C40H47N3O7S2/c1-6-38(4)23-32(39(5)25(2)18-20-40(26(3)36(38)46)21-19-31(44)35(39)40)50-34(45)24-51-29-14-10-27(11-15-29)37(47)42-28-12-16-30(17-13-28)52(48,49)43-33-9-7-8-22-41-33/h6-17,22,25-26,32,35-36,46H,1,18-21,23-24H2,2-5H3,(H,41,43)(H,42,47)/t25-,26+,32-,35+,36+,38-,39+,40+/m1/s1
InChIKeyMKDUGVSEXJNKJN-TUGXVAIXSA-N
XLogP7.13
TPSA151.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.96
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(pyridin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]sulfanylacetate with MolForge

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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-[(4-methoxypyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]sulfanylacetate
CID 86582711
[(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
[(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
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
[(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-[1-[(2-ethylsulfanyl-3,4-dioxocyclobuten-1-yl)amino]-2-methylpropan-2-yl]sulfanylacetate
CID 72944067
4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 28635441
[(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
[(1S,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] 1-oxo-3,4-dihydroisoquinoline-2-carboxylate
CID 56953534

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-(pyridin-2-ylsulfamoyl)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-(pyridin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]sulfanylacetate (CID 86582559) 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-(pyridin-2-ylsulfamoyl)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-(pyridin-2-ylsulfamoyl)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-(pyridin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)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-(pyridin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]sulfanylacetate?
The InChIKey is MKDUGVSEXJNKJN-TUGXVAIXSA-N. The full InChI is InChI=1S/C40H47N3O7S2/c1-6-38(4)23-32(39(5)25(2)18-20-40(26(3)36(38)46)21-19-31(44)35(39)40)50-34(45)24-51-29-14-10-27(11-15-29)37(47)42-28-12-16-30(17-13-28)52(48,49)43-33-9-7-8-22-41-33/h6-17,22,25-26,32,35-36,46H,1,18-21,23-24H2,2-5H3,(H,41,43)(H,42,47)/t25-,26+,32-,35+,36+,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-(pyridin-2-ylsulfamoyl)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-(pyridin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]sulfanylacetate has a molecular weight of 745.96 g/mol, XLogP of 7.13, 10 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)-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 is sourced from PubChem (CID 86582559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).