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602-41-5 molecular structure
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N-[(10S)-3,4-dimethoxy-14-(methylsulfanyl)-13-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide

ChemBase ID: 178533
Molecular Formular: C27H33NO10S
Molecular Mass: 563.61662
Monoisotopic Mass: 563.18251726
SMILES and InChIs

SMILES:
c1(=O)cc2c(ccc1SC)c1c(CC[C@@H]2NC(=O)C)cc(c(c1OC)OC)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cc3CC[C@@H](c4c(c3c(c2OC)OC)ccc(c(=O)c4)SC)NC(=O)C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1
InChIKey:
LEQAKWQJCITZNK-AXHKHJLKSA-N

Cite this record

CBID:178533 http://www.chembase.cn/molecule-178533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(10S)-3,4-dimethoxy-14-(methylsulfanyl)-13-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide
IUPAC Traditional name
thiocolchicoside
Synonyms
N-[(7S)-3-(β-D-Glucopyranosyloxy)-5,6,7,9-tetrahydro-1,2-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]acetamide
(S)-N-[3-(β-D-Glucopyranosyloxy)-5,6,7,9-tetrahydro-1,2-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]acetamide
Coltramyl
Coltrax
Miorel
Miotens
Muscoril
NSC 147755
Thiocolchicoside
CAS Number
602-41-5
PubChem SID
164234443
PubChem CID
9915886

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T344385 external link Add to cart
PubChem 9915886 external link
Data Source Data ID Price
TRC
T344385 external link Add to cart Please log in.
Data Source Data ID
PubChem 9915886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.199066  H Acceptors 10 
H Donor LogD (pH = 5.5) -0.16427875 
LogD (pH = 7.4) -0.1642843  Log P -0.1642774 
Molar Refractivity 145.0645 cm3 Polarizability 55.862545 Å3
Polar Surface Area 164.01 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Yellow solid expand Show data source
Melting Point
190-198°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T344385 external link
A GABA receptor antagonist which is prescribed as a muscle relaxant having analgesic effects.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gelmi, M., et al.: J. Med. Chem., 50, 2245 (2007)
  • • Mascia, M., et al.: Eur. J. Pharmacol., 558, 37 (2007)
  • • Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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