Home > Compound List > Compound details
7336-33-6 molecular structure
click picture or here to close

N-[(10S)-5-hydroxy-3,4,14-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide

ChemBase ID: 165747
Molecular Formular: C21H23NO6
Molecular Mass: 385.41042
Monoisotopic Mass: 385.15253746
SMILES and InChIs

SMILES:
c1c(c(c(c2c1CC[C@@H](c1c2ccc(c(=O)c1)OC)NC(=O)C)OC)OC)O
Canonical SMILES:
COc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)O)OC)NC(=O)C
InChI:
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKey:
JRRUSQGIRBEMRN-HNNXBMFYSA-N

Cite this record

CBID:165747 http://www.chembase.cn/molecule-165747.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(10S)-5-hydroxy-3,4,14-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide
IUPAC Traditional name
N-[(10S)-5-hydroxy-3,4,14-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide
Synonyms
N-[(7S)-5,6,7,9-Tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl]-acetamide
O3-Demethylcolchicine
3-Demethyl-(-)-colchicine
3-Demethylcolchicine
3-Desmethylcolchicine
3-Demethyl Colchicine
CAS Number
7336-33-6
PubChem SID
162259880
PubChem CID
299664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D230885 external link Add to cart
PubChem 299664 external link
Data Source Data ID Price
TRC
D230885 external link Add to cart Please log in.
Data Source Data ID
PubChem 299664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.938099  H Acceptors
H Donor LogD (pH = 5.5) 1.3160775 
LogD (pH = 7.4) 1.314847  Log P 1.3160945 
Molar Refractivity 106.8933 cm3 Polarizability 39.80432 Å3
Polar Surface Area 94.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
163-166°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D230885 external link
A metabolite of Colchicine (C640000). Has shown anti-tumor activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Martinez, M., et al.: J. Appl. Toxicol., 15, 49 (1995)
  • • De Vincenzo, R., et al.: Oncol. Res., 11, 145(1995)
  • • Das, D., et al.: Biochim. Biophys. Acta., 1502, 351 (1995)
  • • Wagner, B., et al.: J. Biol. Chem., 275, 22461(1995)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle