[(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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate

C37H44ClN2O4S2+ — CID 169282549

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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(-c3cc[n+](Cc4ccc(Cl)cc4)cc3)cs2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C37H44ClN2O4S2/c1-6-35(4)19-30(36(5)23(2)11-15-37(24(3)33(35)43)16-12-29(41)32(36)37)44-31(42)22-46-34-39-28(21-45-34)26-13-17-40(18-14-26)20-25-7-9-27(38)10-8-25/h6-10,13-14,17-18,21,23-24,30,32-33,43H,1,11-12,15-16,19-20,22H2,2-5H3/q+1/t23-,24+,30-,32+,33+,35-,36+,37+/m1/s1
InChIKeyRSCFYOCXMJNEPG-WXUQHLTASA-N
MW680.36 g/mol
LogP7.80
Rot. Bonds8

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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate

[(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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate (PubChem CID 169282549) has the molecular formula C37H44ClN2O4S2+ and a molecular weight of 680.36 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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate.

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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate
PubChem CID169282549
Molecular FormulaC37H44ClN2O4S2+
Molecular Weight680.36 g/mol
Exact Mass679.24
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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(-c3cc[n+](Cc4ccc(Cl)cc4)cc3)cs2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C37H44ClN2O4S2/c1-6-35(4)19-30(36(5)23(2)11-15-37(24(3)33(35)43)16-12-29(41)32(36)37)44-31(42)22-46-34-39-28(21-45-34)26-13-17-40(18-14-26)20-25-7-9-27(38)10-8-25/h6-10,13-14,17-18,21,23-24,30,32-33,43H,1,11-12,15-16,19-20,22H2,2-5H3/q+1/t23-,24+,30-,32+,33+,35-,36+,37+/m1/s1
InChIKeyRSCFYOCXMJNEPG-WXUQHLTASA-N
XLogP7.80
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.36
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate 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-[[4-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate?
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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate (CID 169282549) 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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate.
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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate?
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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(-c3cc[n+](Cc4ccc(Cl)cc4)cc3)cs2)[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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate?
The InChIKey is RSCFYOCXMJNEPG-WXUQHLTASA-N. The full InChI is InChI=1S/C37H44ClN2O4S2/c1-6-35(4)19-30(36(5)23(2)11-15-37(24(3)33(35)43)16-12-29(41)32(36)37)44-31(42)22-46-34-39-28(21-45-34)26-13-17-40(18-14-26)20-25-7-9-27(38)10-8-25/h6-10,13-14,17-18,21,23-24,30,32-33,43H,1,11-12,15-16,19-20,22H2,2-5H3/q+1/t23-,24+,30-,32+,33+,35-,36+,37+/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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate?
[(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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate has a molecular weight of 680.36 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 169282549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).