N-(3-Hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide

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Also known as: 87424-25-7, 3-desmethylthiocolchicine, 3-demethyl thiocolchicine, 3-o-demethylthiocolchicine, Chembl277998, N-[(7s)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5h-benzo[a]heptalen-7-yl]acetamide

Molecular Formula

C₂₁H₂₃NO₅S

Molecular Weight

401.5 g/mol

InChI Key

PKYOHQGXPPVIGD-HNNXBMFYSA-N

FDA UNII

18LC87Z10L

1 2D Structure

CAS 87424-25-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

2.1.2 InChI

InChI=1S/C21H23NO5S/c1-11(23)22-15-7-5-12-9-17(25)20(26-2)21(27-3)19(12)13-6-8-18(28-4)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1

2.1.3 InChI Key

PKYOHQGXPPVIGD-HNNXBMFYSA-N

2.1.4 Canonical SMILES

CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O

2.1.5 Isomeric SMILES

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O

2.2 Other Identifiers

2.2.1 UNII

18LC87Z10L

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 87424-25-7

2. 3-desmethylthiocolchicine

3. 3-demethyl Thiocolchicine

4. 3-o-demethylthiocolchicine

5. Chembl277998

6. N-[(7s)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5h-benzo[a]heptalen-7-yl]acetamide

7. 18lc87z10l

8. Acetamide, N-((7s)-5,6,7,9-tetrahydro-3-hydroxy-1,2-dimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)-

9. O(sup 3)-demethyl-10-thiocolchicine

10. Brn 3176383

11. Colchicine, O(sup 3)-demethyl-10-thio-

12. Unii-18lc87z10l

13. Nsc-361792

14. 4-14-00-00956 (beilstein Handbook Reference)

15. Cid_434973

16. Schembl2146635

17. Dtxsid80236340

18. Zinc1584949

19. Bdbm50014853

20. Deglycosylated Thiocolchicoside

21. Acetamide, N-(5,6,7,9-tetrahydro-1,2-dimethoxy-3-hydroxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)-, (s)-

22. Q27252017

23. N-((s)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide

24. N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃NO₅S
Molecular Weight	401.5 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	401.12969401 g/mol
Monoisotopic Mass	401.12969401 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	728
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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