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71295-35-7 molecular structure
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2,2,2-trifluoro-N-methyl-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide

ChemBase ID: 179065
Molecular Formular: C23H24F3NO6
Molecular Mass: 467.4349696
Monoisotopic Mass: 467.15557215
SMILES and InChIs

SMILES:
c1c(c(c(c2c1CC[C@@H](c1c2ccc(c(=O)c1)OC)N(C(=O)C(F)(F)F)C)OC)OC)OC
Canonical SMILES:
COc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)N(C(=O)C(F)(F)F)C
InChI:
InChI=1S/C23H24F3NO6/c1-27(22(29)23(24,25)26)15-8-6-12-10-18(31-3)20(32-4)21(33-5)19(12)13-7-9-17(30-2)16(28)11-14(13)15/h7,9-11,15H,6,8H2,1-5H3/t15-/m0/s1
InChIKey:
HRGYENSCJVMEMY-HNNXBMFYSA-N

Cite this record

CBID:179065 http://www.chembase.cn/molecule-179065.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-N-methyl-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide
IUPAC Traditional name
2,2,2-trifluoro-N-methyl-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide
Synonyms
(S)-2,2,2-Trifluoro-N-methyl-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)acetamide
N-(Trifluoroacetyl)demecolchine
N-Trifluoroacetyldemecolcine
NSC 317022
N-Trifluoroacetyl-N-methyl-deacetylcolchicine
CAS Number
71295-35-7
PubChem SID
164234975
PubChem CID
51292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T789510 external link Add to cart
PubChem 51292 external link
Data Source Data ID Price
TRC
T789510 external link Add to cart Please log in.
Data Source Data ID
PubChem 51292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.939444  H Acceptors
H Donor LogD (pH = 5.5) 2.8179932 
LogD (pH = 7.4) 2.8179932  Log P 2.8179932 
Molar Refractivity 117.2825 cm3 Polarizability 42.890163 Å3
Polar Surface Area 74.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloromethane expand Show data source
Dichlormethane expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T789510 external link
An antimitotic agent that disrupts microtubles by binding to tubulin and preventing its polymerization. Stimulates the intrinsic GTPase activity of tubulin. Induces apoptosis in several normal and tumor cell lines and activates the JNK/SAPK signaling pa

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Andreu, J.M., et al.: Biochemistry, 37, 8356 (1992)
  • • Jordan, A., et al.: Med. Res. Rev
  • • Lunduena, R.F., et al.: Curr. Opin. Cell Biol., 4, 53 (1992)
  • • Ceccatelli, S., et al.: Neuroreport, 8, 3779 (1992)
  • • Want, T.H., et al.: J. Biol. Chem., 273, 4928 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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