CAS 87424-26-8 | 2-Demethylthiocolchicine | CAS Number 87424-26-8

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87424-26-8 | 2-Demethylthiocolchicine

CAS No: 87424-26-8 Catalog No: AG004J9I MDL No:

Product Description

Catalog Number:

AG004J9I

Chemical Name:

2-Demethylthiocolchicine

CAS Number:

87424-26-8

Molecular Formula:

C21H23NO5S

Molecular Weight:

401.4760

IUPAC Name:

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

InChI:

InChI=1S/C21H23NO5S/c1-11(23)22-15-7-5-12-9-17(26-2)20(25)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

InChI Key:

OMQLBXIHBJAOIO-HNNXBMFYSA-N

SMILES:

COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)SC)NC(=O)C)cc(c1O)OC

Properties

Complexity:

728

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

401.13g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

401.477g/mol

Monoisotopic Mass:

401.13g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

110A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

Literature

Title	Journal
Antitumor agents. 256. Conjugation of paclitaxel with other antitumor agents: evaluation of novel conjugates as cytotoxic agents.	Bioorganic & medicinal chemistry letters 20070515
Antitumor agents. Part 236: Synthesis of water-soluble colchicine derivatives.	Bioorganic & medicinal chemistry letters 20050103
Anti-AIDS agents, 3. Inhibitory effects of colchicine derivatives on HIV replication in H9 lymphocyte cells.	Journal of natural products 19910101